(2S)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[4-[(4-hydroxyphenyl)methyl]-5-methyl-1H-imidazol-2-yl]sulfanyl]butanamide

C24H26N4O2S2 — CID 41003077

About (2S)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[4-[(4-hydroxyphenyl)methyl]-5-methyl-1H-imidazol-2-yl]sulfanyl]butanamide

(2S)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[4-[(4-hydroxyphenyl)methyl]-5-methyl-1H-imidazol-2-yl]sulfanyl]butanamide (PubChem CID 41003077) has the molecular formula C24H26N4O2S2 and a molecular weight of 466.63 g/mol. Its IUPAC name is (2S)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[4-[(4-hydroxyphenyl)methyl]-5-methyl-1H-imidazol-2-yl]sulfanyl]butanamide.

Molecular Properties

• Compound Name: (2S)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[4-[(4-hydroxyphenyl)methyl]-5-methyl-1H-imidazol-2-yl]sulfanyl]butanamide
• PubChem CID: 41003077
• Molecular Formula: C24H26N4O2S2
• Molecular Weight: 466.63 g/mol
• Exact Mass: 466.15
• IUPAC Name: (2S)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[4-[(4-hydroxyphenyl)methyl]-5-methyl-1H-imidazol-2-yl]sulfanyl]butanamide
• SMILES: CC[C@H](Sc1nc(Cc2ccc(O)cc2)c(C)[nH]1)C(=O)Nc1sc2c(c1C#N)CCCC2
• InChI: InChI=1S/C24H26N4O2S2/c1-3-20(22(30)28-23-18(13-25)17-6-4-5-7-21(17)31-23)32-24-26-14(2)19(27-24)12-15-8-10-16(29)11-9-15/h8-11,20,29H,3-7,12H2,1-2H3,(H,26,27)(H,28,30)/t20-/m0/s1
• InChIKey: SYUNDQQABZRAEO-FQEVSTJZSA-N
• XLogP: 5.34
• TPSA: 101.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.63
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[4-[(4-hydroxyphenyl)methyl]-5-methyl-1H-imidazol-2-yl]sulfanyl]butanamide?

The IUPAC name of (2S)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[4-[(4-hydroxyphenyl)methyl]-5-methyl-1H-imidazol-2-yl]sulfanyl]butanamide (CID 41003077) is (2S)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[4-[(4-hydroxyphenyl)methyl]-5-methyl-1H-imidazol-2-yl]sulfanyl]butanamide.

What is the SMILES notation for (2S)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[4-[(4-hydroxyphenyl)methyl]-5-methyl-1H-imidazol-2-yl]sulfanyl]butanamide?

The canonical SMILES for (2S)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[4-[(4-hydroxyphenyl)methyl]-5-methyl-1H-imidazol-2-yl]sulfanyl]butanamide is CC[C@H](Sc1nc(Cc2ccc(O)cc2)c(C)[nH]1)C(=O)Nc1sc2c(c1C#N)CCCC2.

What is the InChIKey of (2S)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[4-[(4-hydroxyphenyl)methyl]-5-methyl-1H-imidazol-2-yl]sulfanyl]butanamide?

The InChIKey is SYUNDQQABZRAEO-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H26N4O2S2/c1-3-20(22(30)28-23-18(13-25)17-6-4-5-7-21(17)31-23)32-24-26-14(2)19(27-24)12-15-8-10-16(29)11-9-15/h8-11,20,29H,3-7,12H2,1-2H3,(H,26,27)(H,28,30)/t20-/m0/s1.

What are the key properties of (2S)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[4-[(4-hydroxyphenyl)methyl]-5-methyl-1H-imidazol-2-yl]sulfanyl]butanamide?

(2S)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[4-[(4-hydroxyphenyl)methyl]-5-methyl-1H-imidazol-2-yl]sulfanyl]butanamide has a molecular weight of 466.63 g/mol, XLogP of 5.34, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[4-[(4-hydroxyphenyl)methyl]-5-methyl-1H-imidazol-2-yl]sulfanyl]butanamide is sourced from PubChem (CID 41003077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).