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

C27H27N3O3S2 — CID 18909828

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

N-[3-[1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-3-methoxybenzamide (PubChem CID 18909828) has the molecular formula C27H27N3O3S2 and a molecular weight of 505.67 g/mol. Its IUPAC name is N-[3-[1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-3-methoxybenzamide.

Molecular Properties

• Compound Name: N-[3-[1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-3-methoxybenzamide
• PubChem CID: 18909828
• Molecular Formula: C27H27N3O3S2
• Molecular Weight: 505.67 g/mol
• Exact Mass: 505.15
• IUPAC Name: N-[3-[1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-3-methoxybenzamide
• SMILES: CCC(Sc1cccc(NC(=O)c2cccc(OC)c2)c1)C(=O)Nc1sc2c(c1C#N)CCCC2
• InChI: InChI=1S/C27H27N3O3S2/c1-3-23(26(32)30-27-22(16-28)21-12-4-5-13-24(21)35-27)34-20-11-7-9-18(15-20)29-25(31)17-8-6-10-19(14-17)33-2/h6-11,14-15,23H,3-5,12-13H2,1-2H3,(H,29,31)(H,30,32)
• InChIKey: NMLZIFRBVSMAAF-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 91.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.67
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[3-[1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-3-methoxybenzamide (CID 18909828) is N-[3-[1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-3-methoxybenzamide.

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

The canonical SMILES for N-[3-[1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-3-methoxybenzamide is CCC(Sc1cccc(NC(=O)c2cccc(OC)c2)c1)C(=O)Nc1sc2c(c1C#N)CCCC2.

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

The InChIKey is NMLZIFRBVSMAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3S2/c1-3-23(26(32)30-27-22(16-28)21-12-4-5-13-24(21)35-27)34-20-11-7-9-18(15-20)29-25(31)17-8-6-10-19(14-17)33-2/h6-11,14-15,23H,3-5,12-13H2,1-2H3,(H,29,31)(H,30,32).

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

N-[3-[1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-3-methoxybenzamide has a molecular weight of 505.67 g/mol, XLogP of 6.27, 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-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-3-methoxybenzamide is sourced from PubChem (CID 18909828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).