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

C24H29N3O2S2 — CID 18909631

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

N-[3-[1-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]pentanamide (PubChem CID 18909631) has the molecular formula C24H29N3O2S2 and a molecular weight of 455.65 g/mol. Its IUPAC name is N-[3-[1-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]pentanamide.

Molecular Properties

• Compound Name: N-[3-[1-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]pentanamide
• PubChem CID: 18909631
• Molecular Formula: C24H29N3O2S2
• Molecular Weight: 455.65 g/mol
• Exact Mass: 455.17
• IUPAC Name: N-[3-[1-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]pentanamide
• SMILES: CCCCC(=O)Nc1cccc(SC(C)C(=O)Nc2sc3c(c2C#N)CCC(C)C3)c1
• InChI: InChI=1S/C24H29N3O2S2/c1-4-5-9-22(28)26-17-7-6-8-18(13-17)30-16(3)23(29)27-24-20(14-25)19-11-10-15(2)12-21(19)31-24/h6-8,13,15-16H,4-5,9-12H2,1-3H3,(H,26,28)(H,27,29)
• InChIKey: AUHQBZXRVKFRNI-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 81.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.65
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[3-[1-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]pentanamide (CID 18909631) is N-[3-[1-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]pentanamide.

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

The canonical SMILES for N-[3-[1-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]pentanamide is CCCCC(=O)Nc1cccc(SC(C)C(=O)Nc2sc3c(c2C#N)CCC(C)C3)c1.

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

The InChIKey is AUHQBZXRVKFRNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2S2/c1-4-5-9-22(28)26-17-7-6-8-18(13-17)30-16(3)23(29)27-24-20(14-25)19-11-10-15(2)12-21(19)31-24/h6-8,13,15-16H,4-5,9-12H2,1-3H3,(H,26,28)(H,27,29).

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

N-[3-[1-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]pentanamide has a molecular weight of 455.65 g/mol, XLogP of 5.99, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]pentanamide is sourced from PubChem (CID 18909631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).