3-chloro-N-[3-[1-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide

C27H26ClN3O2S2 — CID 18910489

About 3-chloro-N-[3-[1-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide

3-chloro-N-[3-[1-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide (PubChem CID 18910489) has the molecular formula C27H26ClN3O2S2 and a molecular weight of 524.11 g/mol. Its IUPAC name is 3-chloro-N-[3-[1-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[3-[1-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide
• PubChem CID: 18910489
• Molecular Formula: C27H26ClN3O2S2
• Molecular Weight: 524.11 g/mol
• Exact Mass: 523.12
• IUPAC Name: 3-chloro-N-[3-[1-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide
• SMILES: CCC(Sc1cccc(NC(=O)c2cccc(Cl)c2)c1)C(=O)Nc1sc2c(c1C#N)CCC(C)C2
• InChI: InChI=1S/C27H26ClN3O2S2/c1-3-23(26(33)31-27-22(15-29)21-11-10-16(2)12-24(21)35-27)34-20-9-5-8-19(14-20)30-25(32)17-6-4-7-18(28)13-17/h4-9,13-14,16,23H,3,10-12H2,1-2H3,(H,30,32)(H,31,33)
• InChIKey: IDRVTLLKDPBCNR-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 81.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.11
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-[1-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide?

The IUPAC name of 3-chloro-N-[3-[1-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide (CID 18910489) is 3-chloro-N-[3-[1-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide.

What is the SMILES notation for 3-chloro-N-[3-[1-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide?

The canonical SMILES for 3-chloro-N-[3-[1-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide is CCC(Sc1cccc(NC(=O)c2cccc(Cl)c2)c1)C(=O)Nc1sc2c(c1C#N)CCC(C)C2.

What is the InChIKey of 3-chloro-N-[3-[1-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide?

The InChIKey is IDRVTLLKDPBCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3O2S2/c1-3-23(26(33)31-27-22(15-29)21-11-10-16(2)12-24(21)35-27)34-20-9-5-8-19(14-20)30-25(32)17-6-4-7-18(28)13-17/h4-9,13-14,16,23H,3,10-12H2,1-2H3,(H,30,32)(H,31,33).

What are the key properties of 3-chloro-N-[3-[1-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide?

3-chloro-N-[3-[1-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide has a molecular weight of 524.11 g/mol, XLogP of 7.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[3-[1-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide is sourced from PubChem (CID 18910489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).