4-[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]sulfanylanilino]-4-oxobutanoic acid

C27H32N4O6S2 — CID 18898309

About 4-[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]sulfanylanilino]-4-oxobutanoic acid

4-[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]sulfanylanilino]-4-oxobutanoic acid (PubChem CID 18898309) has the molecular formula C27H32N4O6S2 and a molecular weight of 572.71 g/mol. Its IUPAC name is 4-[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]sulfanylanilino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[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]sulfanylanilino]-4-oxobutanoic acid
• PubChem CID: 18898309
• Molecular Formula: C27H32N4O6S2
• Molecular Weight: 572.71 g/mol
• Exact Mass: 572.18
• IUPAC Name: 4-[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]sulfanylanilino]-4-oxobutanoic acid
• SMILES: CCC(Sc1cccc(NC(=O)CCC(=O)O)c1)C(=O)Nc1sc2c(c1C#N)CCN(C(=O)OC(C)(C)C)C2
• InChI: InChI=1S/C27H32N4O6S2/c1-5-20(38-17-8-6-7-16(13-17)29-22(32)9-10-23(33)34)24(35)30-25-19(14-28)18-11-12-31(15-21(18)39-25)26(36)37-27(2,3)4/h6-8,13,20H,5,9-12,15H2,1-4H3,(H,29,32)(H,30,35)(H,33,34)
• InChIKey: DIOOYZLIVYDQLC-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 148.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.71
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[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]sulfanylanilino]-4-oxobutanoic acid?

The IUPAC name of 4-[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]sulfanylanilino]-4-oxobutanoic acid (CID 18898309) is 4-[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]sulfanylanilino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[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]sulfanylanilino]-4-oxobutanoic acid?

The canonical SMILES for 4-[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]sulfanylanilino]-4-oxobutanoic acid is CCC(Sc1cccc(NC(=O)CCC(=O)O)c1)C(=O)Nc1sc2c(c1C#N)CCN(C(=O)OC(C)(C)C)C2.

What is the InChIKey of 4-[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]sulfanylanilino]-4-oxobutanoic acid?

The InChIKey is DIOOYZLIVYDQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O6S2/c1-5-20(38-17-8-6-7-16(13-17)29-22(32)9-10-23(33)34)24(35)30-25-19(14-28)18-11-12-31(15-21(18)39-25)26(36)37-27(2,3)4/h6-8,13,20H,5,9-12,15H2,1-4H3,(H,29,32)(H,30,35)(H,33,34).

What are the key properties of 4-[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]sulfanylanilino]-4-oxobutanoic acid?

4-[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]sulfanylanilino]-4-oxobutanoic acid has a molecular weight of 572.71 g/mol, XLogP of 5.23, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[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]sulfanylanilino]-4-oxobutanoic acid is sourced from PubChem (CID 18898309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).