4-[3-[2-[[3-cyano-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid

C31H32N4O6S2 — CID 18898342

About 4-[3-[2-[[3-cyano-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid

4-[3-[2-[[3-cyano-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid (PubChem CID 18898342) has the molecular formula C31H32N4O6S2 and a molecular weight of 620.75 g/mol. Its IUPAC name is 4-[3-[2-[[3-cyano-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[3-[2-[[3-cyano-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid
• PubChem CID: 18898342
• Molecular Formula: C31H32N4O6S2
• Molecular Weight: 620.75 g/mol
• Exact Mass: 620.18
• IUPAC Name: 4-[3-[2-[[3-cyano-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid
• SMILES: CC(C)(C)OC(=O)N1CCc2c(sc(NC(=O)C(Sc3cccc(NC(=O)CCC(=O)O)c3)c3ccccc3)c2C#N)C1
• InChI: InChI=1S/C31H32N4O6S2/c1-31(2,3)41-30(40)35-15-14-22-23(17-32)29(43-24(22)18-35)34-28(39)27(19-8-5-4-6-9-19)42-21-11-7-10-20(16-21)33-25(36)12-13-26(37)38/h4-11,16,27H,12-15,18H2,1-3H3,(H,33,36)(H,34,39)(H,37,38)
• InChIKey: FGMMEXHZPZTZSB-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 148.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.75
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[[3-cyano-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid?

The IUPAC name of 4-[3-[2-[[3-cyano-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid (CID 18898342) is 4-[3-[2-[[3-cyano-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[3-[2-[[3-cyano-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid?

The canonical SMILES for 4-[3-[2-[[3-cyano-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid is CC(C)(C)OC(=O)N1CCc2c(sc(NC(=O)C(Sc3cccc(NC(=O)CCC(=O)O)c3)c3ccccc3)c2C#N)C1.

What is the InChIKey of 4-[3-[2-[[3-cyano-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid?

The InChIKey is FGMMEXHZPZTZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O6S2/c1-31(2,3)41-30(40)35-15-14-22-23(17-32)29(43-24(22)18-35)34-28(39)27(19-8-5-4-6-9-19)42-21-11-7-10-20(16-21)33-25(36)12-13-26(37)38/h4-11,16,27H,12-15,18H2,1-3H3,(H,33,36)(H,34,39)(H,37,38).

What are the key properties of 4-[3-[2-[[3-cyano-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid?

4-[3-[2-[[3-cyano-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid has a molecular weight of 620.75 g/mol, XLogP of 6.19, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[2-[[3-cyano-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid is sourced from PubChem (CID 18898342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).