N-[3-[1-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]thiophene-2-carboxamide

C27H29N3O2S3 — CID 18911085

About N-[3-[1-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]thiophene-2-carboxamide

N-[3-[1-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]thiophene-2-carboxamide (PubChem CID 18911085) has the molecular formula C27H29N3O2S3 and a molecular weight of 523.75 g/mol. Its IUPAC name is N-[3-[1-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[1-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]thiophene-2-carboxamide
• PubChem CID: 18911085
• Molecular Formula: C27H29N3O2S3
• Molecular Weight: 523.75 g/mol
• Exact Mass: 523.14
• IUPAC Name: N-[3-[1-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]thiophene-2-carboxamide
• SMILES: CC(Sc1cccc(NC(=O)c2cccs2)c1)C(=O)Nc1sc2c(c1C#N)CCC(C(C)(C)C)C2
• InChI: InChI=1S/C27H29N3O2S3/c1-16(34-19-8-5-7-18(14-19)29-25(32)22-9-6-12-33-22)24(31)30-26-21(15-28)20-11-10-17(27(2,3)4)13-23(20)35-26/h5-9,12,14,16-17H,10-11,13H2,1-4H3,(H,29,32)(H,30,31)
• InChIKey: CKRSDGALIULKCJ-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 81.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.75
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[3-[1-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]thiophene-2-carboxamide (CID 18911085) is N-[3-[1-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]thiophene-2-carboxamide.

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

The canonical SMILES for N-[3-[1-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]thiophene-2-carboxamide is CC(Sc1cccc(NC(=O)c2cccs2)c1)C(=O)Nc1sc2c(c1C#N)CCC(C(C)(C)C)C2.

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

The InChIKey is CKRSDGALIULKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O2S3/c1-16(34-19-8-5-7-18(14-19)29-25(32)22-9-6-12-33-22)24(31)30-26-21(15-28)20-11-10-17(27(2,3)4)13-23(20)35-26/h5-9,12,14,16-17H,10-11,13H2,1-4H3,(H,29,32)(H,30,31).

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

N-[3-[1-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]thiophene-2-carboxamide has a molecular weight of 523.75 g/mol, XLogP of 7.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]thiophene-2-carboxamide is sourced from PubChem (CID 18911085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).