tert-butyl N-[2-[(2S)-2-aminopropyl]-3-bromo-5-isocyanothieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate;tert-butyl N-[2-[(2S)-2-aminopropyl]-3-cyano-5-isocyanothieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate;tert-butyl N-[3-bromo-5-chloro-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate;tert-butyl N-[3-bromo-5-isocyano-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate;tert-butyl N-[3-cyano-5-isocyano-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate;sulfane

C121H149Br3ClN21O21S10 — CID 164947582

About tert-butyl N-[2-[(2S)-2-aminopropyl]-3-bromo-5-isocyanothieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate;tert-butyl N-[2-[(2S)-2-aminopropyl]-3-cyano-5-isocyanothieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate;tert-butyl N-[3-bromo-5-chloro-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate;tert-butyl N-[3-bromo-5-isocyano-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate;tert-butyl N-[3-cyano-5-isocyano-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate;sulfane

tert-butyl N-[2-[(2S)-2-aminopropyl]-3-bromo-5-isocyanothieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate;tert-butyl N-[2-[(2S)-2-aminopropyl]-3-cyano-5-isocyanothieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate;tert-butyl N-[3-bromo-5-chloro-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate;tert-butyl N-[3-bromo-5-isocyano-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate;tert-butyl N-[3-cyano-5-isocyano-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate;sulfane (PubChem CID 164947582) has the molecular formula C121H149Br3ClN21O21S10 and a molecular weight of 2829.48 g/mol. Its IUPAC name is tert-butyl N-[2-[(2S)-2-aminopropyl]-3-bromo-5-isocyanothieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate;tert-butyl N-[2-[(2S)-2-aminopropyl]-3-cyano-5-isocyanothieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate;tert-butyl N-[3-bromo-5-chloro-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate;tert-butyl N-[3-bromo-5-isocyano-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate;tert-butyl N-[3-cyano-5-isocyano-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate;sulfane.

Molecular Properties

• Compound Name: tert-butyl N-[2-[(2S)-2-aminopropyl]-3-bromo-5-isocyanothieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate;tert-butyl N-[2-[(2S)-2-aminopropyl]-3-cyano-5-isocyanothieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate;tert-butyl N-[3-bromo-5-chloro-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate;tert-butyl N-[3-bromo-5-isocyano-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate;tert-butyl N-[3-cyano-5-isocyano-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate;sulfane
• PubChem CID: 164947582
• Molecular Formula: C121H149Br3ClN21O21S10
• Molecular Weight: 2829.48 g/mol
• Exact Mass: 2823.57
• IUPAC Name: tert-butyl N-[2-[(2S)-2-aminopropyl]-3-bromo-5-isocyanothieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate;tert-butyl N-[2-[(2S)-2-aminopropyl]-3-cyano-5-isocyanothieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate;tert-butyl N-[3-bromo-5-chloro-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate;tert-butyl N-[3-bromo-5-isocyano-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate;tert-butyl N-[3-cyano-5-isocyano-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate;sulfane
• SMILES: C[C@@H](Cc1sc2c(N(Cc3ccco3)C(=O)OC(C)(C)C)cc(Cl)nc2c1Br)NC(=O)OC(C)(C)C.S.S.S.S.S.[C-]#[N+]c1cc(N(Cc2ccco2)C(=O)OC(C)(C)C)c2sc(C[C@H](C)N)c(Br)c2n1.[C-]#[N+]c1cc(N(Cc2ccco2)C(=O)OC(C)(C)C)c2sc(C[C@H](C)N)c(C#N)c2n1.[C-]#[N+]c1cc(N(Cc2ccco2)C(=O)OC(C)(C)C)c2sc(C[C@H](C)NC(=O)OC(C)(C)C)c(Br)c2n1.[C-]#[N+]c1cc(N(Cc2ccco2)C(=O)OC(C)(C)C)c2sc(C[C@H](C)NC(=O)OC(C)(C)C)c(C#N)c2n1
• InChI: InChI=1S/C27H31N5O5S.C26H31BrN4O5S.C25H31BrClN3O5S.C22H23N5O3S.C21H23BrN4O3S.5H2S/c1-16(30-24(33)36-26(2,3)4)12-20-18(14-28)22-23(38-20)19(13-21(29-8)31-22)32(15-17-10-9-11-35-17)25(34)37-27(5,6)7;1-15(29-23(32)35-25(2,3)4)12-18-20(27)21-22(37-18)17(13-19(28-8)30-21)31(14-16-10-9-11-34-16)24(33)36-26(5,6)7;1-14(28-22(31)34-24(2,3)4)11-17-19(26)20-21(36-17)16(12-18(27)29-20)30(13-15-9-8-10-33-15)23(32)35-25(5,6)7;1-13(24)9-17-15(11-23)19-20(31-17)16(10-18(25-5)26-19)27(12-14-7-6-8-29-14)21(28)30-22(2,3)4;1-12(23)9-15-17(22)18-19(30-15)14(10-16(24-5)25-18)26(11-13-7-6-8-28-13)20(27)29-21(2,3)4;;;;;/h9-11,13,16H,12,15H2,1-7H3,(H,30,33);9-11,13,15H,12,14H2,1-7H3,(H,29,32);8-10,12,14H,11,13H2,1-7H3,(H,28,31);6-8,10,13H,9,12,24H2,1-4H3;6-8,10,12H,9,11,23H2,1-4H3;5*1H2/t16-;15-;14-;13-;12-;;;;;/m00000...../s1
• InChIKey: ABYSPRNTAFOXQN-JCXIKSRHSA-N
• XLogP: 33.75
• TPSA: 509.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 35
• Rotatable Bonds: 28
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2829.48
LogP ≤ 5	33.75
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(2S)-2-aminopropyl]-3-bromo-5-isocyanothieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate;tert-butyl N-[2-[(2S)-2-aminopropyl]-3-cyano-5-isocyanothieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate;tert-butyl N-[3-bromo-5-chloro-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate;tert-butyl N-[3-bromo-5-isocyano-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate;tert-butyl N-[3-cyano-5-isocyano-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate;sulfane?

The IUPAC name of tert-butyl N-[2-[(2S)-2-aminopropyl]-3-bromo-5-isocyanothieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate;tert-butyl N-[2-[(2S)-2-aminopropyl]-3-cyano-5-isocyanothieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate;tert-butyl N-[3-bromo-5-chloro-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate;tert-butyl N-[3-bromo-5-isocyano-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate;tert-butyl N-[3-cyano-5-isocyano-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate;sulfane (CID 164947582) is tert-butyl N-[2-[(2S)-2-aminopropyl]-3-bromo-5-isocyanothieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate;tert-butyl N-[2-[(2S)-2-aminopropyl]-3-cyano-5-isocyanothieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate;tert-butyl N-[3-bromo-5-chloro-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate;tert-butyl N-[3-bromo-5-isocyano-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate;tert-butyl N-[3-cyano-5-isocyano-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate;sulfane.

What is the SMILES notation for tert-butyl N-[2-[(2S)-2-aminopropyl]-3-bromo-5-isocyanothieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate;tert-butyl N-[2-[(2S)-2-aminopropyl]-3-cyano-5-isocyanothieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate;tert-butyl N-[3-bromo-5-chloro-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate;tert-butyl N-[3-bromo-5-isocyano-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate;tert-butyl N-[3-cyano-5-isocyano-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate;sulfane?

The canonical SMILES for tert-butyl N-[2-[(2S)-2-aminopropyl]-3-bromo-5-isocyanothieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate;tert-butyl N-[2-[(2S)-2-aminopropyl]-3-cyano-5-isocyanothieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate;tert-butyl N-[3-bromo-5-chloro-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate;tert-butyl N-[3-bromo-5-isocyano-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate;tert-butyl N-[3-cyano-5-isocyano-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate;sulfane is C[C@@H](Cc1sc2c(N(Cc3ccco3)C(=O)OC(C)(C)C)cc(Cl)nc2c1Br)NC(=O)OC(C)(C)C.S.S.S.S.S.[C-]#[N+]c1cc(N(Cc2ccco2)C(=O)OC(C)(C)C)c2sc(C[C@H](C)N)c(Br)c2n1.[C-]#[N+]c1cc(N(Cc2ccco2)C(=O)OC(C)(C)C)c2sc(C[C@H](C)N)c(C#N)c2n1.[C-]#[N+]c1cc(N(Cc2ccco2)C(=O)OC(C)(C)C)c2sc(C[C@H](C)NC(=O)OC(C)(C)C)c(Br)c2n1.[C-]#[N+]c1cc(N(Cc2ccco2)C(=O)OC(C)(C)C)c2sc(C[C@H](C)NC(=O)OC(C)(C)C)c(C#N)c2n1.

What is the InChIKey of tert-butyl N-[2-[(2S)-2-aminopropyl]-3-bromo-5-isocyanothieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate;tert-butyl N-[2-[(2S)-2-aminopropyl]-3-cyano-5-isocyanothieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate;tert-butyl N-[3-bromo-5-chloro-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate;tert-butyl N-[3-bromo-5-isocyano-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate;tert-butyl N-[3-cyano-5-isocyano-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate;sulfane?

The InChIKey is ABYSPRNTAFOXQN-JCXIKSRHSA-N. The full InChI is InChI=1S/C27H31N5O5S.C26H31BrN4O5S.C25H31BrClN3O5S.C22H23N5O3S.C21H23BrN4O3S.5H2S/c1-16(30-24(33)36-26(2,3)4)12-20-18(14-28)22-23(38-20)19(13-21(29-8)31-22)32(15-17-10-9-11-35-17)25(34)37-27(5,6)7;1-15(29-23(32)35-25(2,3)4)12-18-20(27)21-22(37-18)17(13-19(28-8)30-21)31(14-16-10-9-11-34-16)24(33)36-26(5,6)7;1-14(28-22(31)34-24(2,3)4)11-17-19(26)20-21(36-17)16(12-18(27)29-20)30(13-15-9-8-10-33-15)23(32)35-25(5,6)7;1-13(24)9-17-15(11-23)19-20(31-17)16(10-18(25-5)26-19)27(12-14-7-6-8-29-14)21(28)30-22(2,3)4;1-12(23)9-15-17(22)18-19(30-15)14(10-16(24-5)25-18)26(11-13-7-6-8-28-13)20(27)29-21(2,3)4;;;;;/h9-11,13,16H,12,15H2,1-7H3,(H,30,33);9-11,13,15H,12,14H2,1-7H3,(H,29,32);8-10,12,14H,11,13H2,1-7H3,(H,28,31);6-8,10,13H,9,12,24H2,1-4H3;6-8,10,12H,9,11,23H2,1-4H3;5*1H2/t16-;15-;14-;13-;12-;;;;;/m00000...../s1.

What are the key properties of tert-butyl N-[2-[(2S)-2-aminopropyl]-3-bromo-5-isocyanothieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate;tert-butyl N-[2-[(2S)-2-aminopropyl]-3-cyano-5-isocyanothieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate;tert-butyl N-[3-bromo-5-chloro-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate;tert-butyl N-[3-bromo-5-isocyano-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate;tert-butyl N-[3-cyano-5-isocyano-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate;sulfane?

tert-butyl N-[2-[(2S)-2-aminopropyl]-3-bromo-5-isocyanothieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate;tert-butyl N-[2-[(2S)-2-aminopropyl]-3-cyano-5-isocyanothieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate;tert-butyl N-[3-bromo-5-chloro-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate;tert-butyl N-[3-bromo-5-isocyano-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate;tert-butyl N-[3-cyano-5-isocyano-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate;sulfane has a molecular weight of 2829.48 g/mol, XLogP of 33.75, 28 rotatable bonds, 5 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[(2S)-2-aminopropyl]-3-bromo-5-isocyanothieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate;tert-butyl N-[2-[(2S)-2-aminopropyl]-3-cyano-5-isocyanothieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate;tert-butyl N-[3-bromo-5-chloro-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate;tert-butyl N-[3-bromo-5-isocyano-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate;tert-butyl N-[3-cyano-5-isocyano-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate;sulfane is sourced from PubChem (CID 164947582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).