tert-butyl 2-[3-(2-pyridin-3-ylethylamino)propanoylamino]-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;3-(2-pyridin-3-ylethylamino)-N-[3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide

C51H56N12O4S4 — CID 159115821

IUPACtert-butyl 2-[3-(2-pyridin-3-ylethylamino)propanoylamino]-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;3-(2-pyridin-3-ylethylamino)-N-[3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide
SMILESCC(C)(C)OC(=O)N1CCc2c(sc(NC(=O)CCNCCc3cccnc3)c2-c2nc3cnccc3s2)C1.O=C(CCNCCc1cccnc1)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2
InChIInChI=1S/C28H32N6O3S2.C23H24N6OS2/c1-28(2,3)37-27(36)34-14-9-19-22(17-34)39-26(24(19)25-32-20-16-31-12-7-21(20)38-25)33-23(35)8-13-29-11-6-18-5-4-10-30-15-18;30-20(6-11-24-8-3-15-2-1-7-25-12-15)29-23-21(16-4-9-27-14-19(16)32-23)22-28-17-13-26-10-5-18(17)31-22/h4-5,7,10,12,15-16,29H,6,8-9,11,13-14,17H2,1-3H3,(H,33,35);1-2,5,7,10,12-13,24,27H,3-4,6,8-9,11,14H2,(H,29,30)
InChIKeyKFBLIKOSJBRLLI-UHFFFAOYSA-N
MW1029.36 g/mol
LogP8.89
Rot. Bonds16

About tert-butyl 2-[3-(2-pyridin-3-ylethylamino)propanoylamino]-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;3-(2-pyridin-3-ylethylamino)-N-[3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide

tert-butyl 2-[3-(2-pyridin-3-ylethylamino)propanoylamino]-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;3-(2-pyridin-3-ylethylamino)-N-[3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide (PubChem CID 159115821) has the molecular formula C51H56N12O4S4 and a molecular weight of 1029.36 g/mol. Its IUPAC name is tert-butyl 2-[3-(2-pyridin-3-ylethylamino)propanoylamino]-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;3-(2-pyridin-3-ylethylamino)-N-[3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide.

Molecular Properties

Compound Nametert-butyl 2-[3-(2-pyridin-3-ylethylamino)propanoylamino]-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;3-(2-pyridin-3-ylethylamino)-N-[3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide
PubChem CID159115821
Molecular FormulaC51H56N12O4S4
Molecular Weight1029.36 g/mol
Exact Mass1028.34
IUPAC Nametert-butyl 2-[3-(2-pyridin-3-ylethylamino)propanoylamino]-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;3-(2-pyridin-3-ylethylamino)-N-[3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide
SMILESCC(C)(C)OC(=O)N1CCc2c(sc(NC(=O)CCNCCc3cccnc3)c2-c2nc3cnccc3s2)C1.O=C(CCNCCc1cccnc1)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2
InChIInChI=1S/C28H32N6O3S2.C23H24N6OS2/c1-28(2,3)37-27(36)34-14-9-19-22(17-34)39-26(24(19)25-32-20-16-31-12-7-21(20)38-25)33-23(35)8-13-29-11-6-18-5-4-10-30-15-18;30-20(6-11-24-8-3-15-2-1-7-25-12-15)29-23-21(16-4-9-27-14-19(16)32-23)22-28-17-13-26-10-5-18(17)31-22/h4-5,7,10,12,15-16,29H,6,8-9,11,13-14,17H2,1-3H3,(H,33,35);1-2,5,7,10,12-13,24,27H,3-4,6,8-9,11,14H2,(H,29,30)
InChIKeyKFBLIKOSJBRLLI-UHFFFAOYSA-N
XLogP8.89
TPSA201.17 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001029.36
LogP ≤ 58.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl 2-[3-(2-pyridin-3-ylethylamino)propanoylamino]-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;3-(2-pyridin-3-ylethylamino)-N-[3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-(2-pyridin-3-ylethylamino)propanoylamino]-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;3-(2-pyridin-3-ylethylamino)-N-[3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide?
The IUPAC name of tert-butyl 2-[3-(2-pyridin-3-ylethylamino)propanoylamino]-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;3-(2-pyridin-3-ylethylamino)-N-[3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide (CID 159115821) is tert-butyl 2-[3-(2-pyridin-3-ylethylamino)propanoylamino]-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;3-(2-pyridin-3-ylethylamino)-N-[3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide.
What is the SMILES notation for tert-butyl 2-[3-(2-pyridin-3-ylethylamino)propanoylamino]-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;3-(2-pyridin-3-ylethylamino)-N-[3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide?
The canonical SMILES for tert-butyl 2-[3-(2-pyridin-3-ylethylamino)propanoylamino]-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;3-(2-pyridin-3-ylethylamino)-N-[3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide is CC(C)(C)OC(=O)N1CCc2c(sc(NC(=O)CCNCCc3cccnc3)c2-c2nc3cnccc3s2)C1.O=C(CCNCCc1cccnc1)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2.
What is the InChIKey of tert-butyl 2-[3-(2-pyridin-3-ylethylamino)propanoylamino]-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;3-(2-pyridin-3-ylethylamino)-N-[3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide?
The InChIKey is KFBLIKOSJBRLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O3S2.C23H24N6OS2/c1-28(2,3)37-27(36)34-14-9-19-22(17-34)39-26(24(19)25-32-20-16-31-12-7-21(20)38-25)33-23(35)8-13-29-11-6-18-5-4-10-30-15-18;30-20(6-11-24-8-3-15-2-1-7-25-12-15)29-23-21(16-4-9-27-14-19(16)32-23)22-28-17-13-26-10-5-18(17)31-22/h4-5,7,10,12,15-16,29H,6,8-9,11,13-14,17H2,1-3H3,(H,33,35);1-2,5,7,10,12-13,24,27H,3-4,6,8-9,11,14H2,(H,29,30).
What are the key properties of tert-butyl 2-[3-(2-pyridin-3-ylethylamino)propanoylamino]-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;3-(2-pyridin-3-ylethylamino)-N-[3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide?
tert-butyl 2-[3-(2-pyridin-3-ylethylamino)propanoylamino]-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;3-(2-pyridin-3-ylethylamino)-N-[3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide has a molecular weight of 1029.36 g/mol, XLogP of 8.89, 16 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-(2-pyridin-3-ylethylamino)propanoylamino]-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;3-(2-pyridin-3-ylethylamino)-N-[3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide is sourced from PubChem (CID 159115821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).