8-[[3-[1-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid

C31H26N4O5S2 — CID 18898374

About 8-[[3-[1-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid

8-[[3-[1-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid (PubChem CID 18898374) has the molecular formula C31H26N4O5S2 and a molecular weight of 598.71 g/mol. Its IUPAC name is 8-[[3-[1-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid.

Molecular Properties

• Compound Name: 8-[[3-[1-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
• PubChem CID: 18898374
• Molecular Formula: C31H26N4O5S2
• Molecular Weight: 598.71 g/mol
• Exact Mass: 598.13
• IUPAC Name: 8-[[3-[1-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
• SMILES: CC(=O)N1CCc2c(sc(NC(=O)C(C)Sc3cccc(NC(=O)c4cccc5cccc(C(=O)O)c45)c3)c2C#N)C1
• InChI: InChI=1S/C31H26N4O5S2/c1-17(28(37)34-30-25(15-32)22-12-13-35(18(2)36)16-26(22)42-30)41-21-9-5-8-20(14-21)33-29(38)23-10-3-6-19-7-4-11-24(27(19)23)31(39)40/h3-11,14,17H,12-13,16H2,1-2H3,(H,33,38)(H,34,37)(H,39,40)
• InChIKey: ZHPVWKHTZFRESX-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 139.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.71
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-[[3-[1-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?

The IUPAC name of 8-[[3-[1-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid (CID 18898374) is 8-[[3-[1-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid.

What is the SMILES notation for 8-[[3-[1-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?

The canonical SMILES for 8-[[3-[1-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid is CC(=O)N1CCc2c(sc(NC(=O)C(C)Sc3cccc(NC(=O)c4cccc5cccc(C(=O)O)c45)c3)c2C#N)C1.

What is the InChIKey of 8-[[3-[1-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?

The InChIKey is ZHPVWKHTZFRESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N4O5S2/c1-17(28(37)34-30-25(15-32)22-12-13-35(18(2)36)16-26(22)42-30)41-21-9-5-8-20(14-21)33-29(38)23-10-3-6-19-7-4-11-24(27(19)23)31(39)40/h3-11,14,17H,12-13,16H2,1-2H3,(H,33,38)(H,34,37)(H,39,40).

What are the key properties of 8-[[3-[1-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?

8-[[3-[1-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid has a molecular weight of 598.71 g/mol, XLogP of 5.75, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[3-[1-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid is sourced from PubChem (CID 18898374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).