N-[3-chloro-5-[2-(4-methoxyphenyl)propan-2-yl]phenyl]-5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carboxamide

C29H30ClNO4S2 — CID 131983735

About N-[3-chloro-5-[2-(4-methoxyphenyl)propan-2-yl]phenyl]-5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carboxamide

N-[3-chloro-5-[2-(4-methoxyphenyl)propan-2-yl]phenyl]-5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carboxamide (PubChem CID 131983735) has the molecular formula C29H30ClNO4S2 and a molecular weight of 556.15 g/mol. Its IUPAC name is N-[3-chloro-5-[2-(4-methoxyphenyl)propan-2-yl]phenyl]-5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-chloro-5-[2-(4-methoxyphenyl)propan-2-yl]phenyl]-5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carboxamide
• PubChem CID: 131983735
• Molecular Formula: C29H30ClNO4S2
• Molecular Weight: 556.15 g/mol
• Exact Mass: 555.13
• IUPAC Name: N-[3-chloro-5-[2-(4-methoxyphenyl)propan-2-yl]phenyl]-5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carboxamide
• SMILES: COc1ccc(C(C)(C)c2cc(Cl)cc(NC(=O)c3cc4cc(C(C)(C)S(C)(=O)=O)ccc4s3)c2)cc1
• InChI: InChI=1S/C29H30ClNO4S2/c1-28(2,19-7-10-24(35-5)11-8-19)21-15-22(30)17-23(16-21)31-27(32)26-14-18-13-20(9-12-25(18)36-26)29(3,4)37(6,33)34/h7-17H,1-6H3,(H,31,32)
• InChIKey: NEARXNJRNZOQLY-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 72.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.15
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-5-[2-(4-methoxyphenyl)propan-2-yl]phenyl]-5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carboxamide?

The IUPAC name of N-[3-chloro-5-[2-(4-methoxyphenyl)propan-2-yl]phenyl]-5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carboxamide (CID 131983735) is N-[3-chloro-5-[2-(4-methoxyphenyl)propan-2-yl]phenyl]-5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carboxamide.

What is the SMILES notation for N-[3-chloro-5-[2-(4-methoxyphenyl)propan-2-yl]phenyl]-5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carboxamide?

The canonical SMILES for N-[3-chloro-5-[2-(4-methoxyphenyl)propan-2-yl]phenyl]-5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carboxamide is COc1ccc(C(C)(C)c2cc(Cl)cc(NC(=O)c3cc4cc(C(C)(C)S(C)(=O)=O)ccc4s3)c2)cc1.

What is the InChIKey of N-[3-chloro-5-[2-(4-methoxyphenyl)propan-2-yl]phenyl]-5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carboxamide?

The InChIKey is NEARXNJRNZOQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClNO4S2/c1-28(2,19-7-10-24(35-5)11-8-19)21-15-22(30)17-23(16-21)31-27(32)26-14-18-13-20(9-12-25(18)36-26)29(3,4)37(6,33)34/h7-17H,1-6H3,(H,31,32).

What are the key properties of N-[3-chloro-5-[2-(4-methoxyphenyl)propan-2-yl]phenyl]-5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carboxamide?

N-[3-chloro-5-[2-(4-methoxyphenyl)propan-2-yl]phenyl]-5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carboxamide has a molecular weight of 556.15 g/mol, XLogP of 7.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-5-[2-(4-methoxyphenyl)propan-2-yl]phenyl]-5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 131983735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).