tert-butyl N-[3,5-dichloro-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate

C26H33Cl2N3O5S2 — CID 164755963

About tert-butyl N-[3,5-dichloro-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate

tert-butyl N-[3,5-dichloro-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate (PubChem CID 164755963) has the molecular formula C26H33Cl2N3O5S2 and a molecular weight of 602.61 g/mol. Its IUPAC name is tert-butyl N-[3,5-dichloro-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3,5-dichloro-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate
• PubChem CID: 164755963
• Molecular Formula: C26H33Cl2N3O5S2
• Molecular Weight: 602.61 g/mol
• Exact Mass: 601.12
• IUPAC Name: tert-butyl N-[3,5-dichloro-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate
• SMILES: CSC[C@@H](Cc1sc2c(N(Cc3ccco3)C(=O)OC(C)(C)C)cc(Cl)nc2c1Cl)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C26H33Cl2N3O5S2/c1-25(2,3)35-23(32)29-15(14-37-7)11-18-20(28)21-22(38-18)17(12-19(27)30-21)31(13-16-9-8-10-34-16)24(33)36-26(4,5)6/h8-10,12,15H,11,13-14H2,1-7H3,(H,29,32)/t15-/m1/s1
• InChIKey: RWUGASCIZVOYNA-OAHLLOKOSA-N
• XLogP: 7.94
• TPSA: 93.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.61
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3,5-dichloro-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate?

The IUPAC name of tert-butyl N-[3,5-dichloro-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate (CID 164755963) is tert-butyl N-[3,5-dichloro-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate.

What is the SMILES notation for tert-butyl N-[3,5-dichloro-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate?

The canonical SMILES for tert-butyl N-[3,5-dichloro-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate is CSC[C@@H](Cc1sc2c(N(Cc3ccco3)C(=O)OC(C)(C)C)cc(Cl)nc2c1Cl)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[3,5-dichloro-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate?

The InChIKey is RWUGASCIZVOYNA-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H33Cl2N3O5S2/c1-25(2,3)35-23(32)29-15(14-37-7)11-18-20(28)21-22(38-18)17(12-19(27)30-21)31(13-16-9-8-10-34-16)24(33)36-26(4,5)6/h8-10,12,15H,11,13-14H2,1-7H3,(H,29,32)/t15-/m1/s1.

What are the key properties of tert-butyl N-[3,5-dichloro-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate?

tert-butyl N-[3,5-dichloro-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate has a molecular weight of 602.61 g/mol, XLogP of 7.94, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3,5-dichloro-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate is sourced from PubChem (CID 164755963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).