4-[[3-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid

C26H21N3O6S2 — CID 18897987

About 4-[[3-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid

4-[[3-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid (PubChem CID 18897987) has the molecular formula C26H21N3O6S2 and a molecular weight of 535.60 g/mol. Its IUPAC name is 4-[[3-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

• Compound Name: 4-[[3-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
• PubChem CID: 18897987
• Molecular Formula: C26H21N3O6S2
• Molecular Weight: 535.60 g/mol
• Exact Mass: 535.09
• IUPAC Name: 4-[[3-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
• SMILES: N#Cc1c(NC(=O)CSc2cccc(NC(=O)c3ccc(C(=O)O)cc3C(=O)O)c2)sc2c1CCCC2
• InChI: InChI=1S/C26H21N3O6S2/c27-12-20-17-6-1-2-7-21(17)37-24(20)29-22(30)13-36-16-5-3-4-15(11-16)28-23(31)18-9-8-14(25(32)33)10-19(18)26(34)35/h3-5,8-11H,1-2,6-7,13H2,(H,28,31)(H,29,30)(H,32,33)(H,34,35)
• InChIKey: ZUFILCYSKNBMGO-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 156.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.60
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid?

The IUPAC name of 4-[[3-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid (CID 18897987) is 4-[[3-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid.

What is the SMILES notation for 4-[[3-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid?

The canonical SMILES for 4-[[3-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid is N#Cc1c(NC(=O)CSc2cccc(NC(=O)c3ccc(C(=O)O)cc3C(=O)O)c2)sc2c1CCCC2.

What is the InChIKey of 4-[[3-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid?

The InChIKey is ZUFILCYSKNBMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O6S2/c27-12-20-17-6-1-2-7-21(17)37-24(20)29-22(30)13-36-16-5-3-4-15(11-16)28-23(31)18-9-8-14(25(32)33)10-19(18)26(34)35/h3-5,8-11H,1-2,6-7,13H2,(H,28,31)(H,29,30)(H,32,33)(H,34,35).

What are the key properties of 4-[[3-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid?

4-[[3-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid has a molecular weight of 535.60 g/mol, XLogP of 4.88, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 18897987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).