2-[[3-[1-[[3-cyano-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid

C31H32N4O6S2 — CID 18897649

About 2-[[3-[1-[[3-cyano-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid

2-[[3-[1-[[3-cyano-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid (PubChem CID 18897649) has the molecular formula C31H32N4O6S2 and a molecular weight of 620.75 g/mol. Its IUPAC name is 2-[[3-[1-[[3-cyano-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[[3-[1-[[3-cyano-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
• PubChem CID: 18897649
• Molecular Formula: C31H32N4O6S2
• Molecular Weight: 620.75 g/mol
• Exact Mass: 620.18
• IUPAC Name: 2-[[3-[1-[[3-cyano-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
• SMILES: CCC(Sc1cccc(NC(=O)c2ccccc2C(=O)O)c1)C(=O)Nc1sc2c(c1C#N)CCN(C(=O)OC(C)(C)C)C2
• InChI: InChI=1S/C31H32N4O6S2/c1-5-24(42-19-10-8-9-18(15-19)33-26(36)21-11-6-7-12-22(21)29(38)39)27(37)34-28-23(16-32)20-13-14-35(17-25(20)43-28)30(40)41-31(2,3)4/h6-12,15,24H,5,13-14,17H2,1-4H3,(H,33,36)(H,34,37)(H,38,39)
• InChIKey: RAMWTMITDPJZJY-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 148.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.75
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[1-[[3-cyano-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?

The IUPAC name of 2-[[3-[1-[[3-cyano-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid (CID 18897649) is 2-[[3-[1-[[3-cyano-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid.

What is the SMILES notation for 2-[[3-[1-[[3-cyano-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?

The canonical SMILES for 2-[[3-[1-[[3-cyano-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid is CCC(Sc1cccc(NC(=O)c2ccccc2C(=O)O)c1)C(=O)Nc1sc2c(c1C#N)CCN(C(=O)OC(C)(C)C)C2.

What is the InChIKey of 2-[[3-[1-[[3-cyano-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?

The InChIKey is RAMWTMITDPJZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O6S2/c1-5-24(42-19-10-8-9-18(15-19)33-26(36)21-11-6-7-12-22(21)29(38)39)27(37)34-28-23(16-32)20-13-14-35(17-25(20)43-28)30(40)41-31(2,3)4/h6-12,15,24H,5,13-14,17H2,1-4H3,(H,33,36)(H,34,37)(H,38,39).

What are the key properties of 2-[[3-[1-[[3-cyano-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?

2-[[3-[1-[[3-cyano-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid has a molecular weight of 620.75 g/mol, XLogP of 6.37, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[1-[[3-cyano-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 18897649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).