N-[3-[1-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-3-methoxybenzamide

C32H29N3O3S2 — CID 18909764

About N-[3-[1-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-3-methoxybenzamide

N-[3-[1-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-3-methoxybenzamide (PubChem CID 18909764) has the molecular formula C32H29N3O3S2 and a molecular weight of 567.74 g/mol. Its IUPAC name is N-[3-[1-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-3-methoxybenzamide.

Molecular Properties

• Compound Name: N-[3-[1-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-3-methoxybenzamide
• PubChem CID: 18909764
• Molecular Formula: C32H29N3O3S2
• Molecular Weight: 567.74 g/mol
• Exact Mass: 567.17
• IUPAC Name: N-[3-[1-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-3-methoxybenzamide
• SMILES: COc1cccc(C(=O)Nc2cccc(SC(C)C(=O)Nc3sc4c(c3C#N)CCC(c3ccccc3)C4)c2)c1
• InChI: InChI=1S/C32H29N3O3S2/c1-20(39-26-13-7-11-24(18-26)34-31(37)23-10-6-12-25(16-23)38-2)30(36)35-32-28(19-33)27-15-14-22(17-29(27)40-32)21-8-4-3-5-9-21/h3-13,16,18,20,22H,14-15,17H2,1-2H3,(H,34,37)(H,35,36)
• InChIKey: YQQDSWQOAYDGPD-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 91.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.74
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-3-methoxybenzamide?

The IUPAC name of N-[3-[1-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-3-methoxybenzamide (CID 18909764) is N-[3-[1-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-3-methoxybenzamide.

What is the SMILES notation for N-[3-[1-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-3-methoxybenzamide?

The canonical SMILES for N-[3-[1-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-3-methoxybenzamide is COc1cccc(C(=O)Nc2cccc(SC(C)C(=O)Nc3sc4c(c3C#N)CCC(c3ccccc3)C4)c2)c1.

What is the InChIKey of N-[3-[1-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-3-methoxybenzamide?

The InChIKey is YQQDSWQOAYDGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N3O3S2/c1-20(39-26-13-7-11-24(18-26)34-31(37)23-10-6-12-25(16-23)38-2)30(36)35-32-28(19-33)27-15-14-22(17-29(27)40-32)21-8-4-3-5-9-21/h3-13,16,18,20,22H,14-15,17H2,1-2H3,(H,34,37)(H,35,36).

What are the key properties of N-[3-[1-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-3-methoxybenzamide?

N-[3-[1-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-3-methoxybenzamide has a molecular weight of 567.74 g/mol, XLogP of 7.27, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-3-methoxybenzamide is sourced from PubChem (CID 18909764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).