3-chloro-N-(1,1-dioxothiolan-3-yl)-6-methyl-N-[(E)-3-phenylprop-2-enyl]-1-benzothiophene-2-carboxamide

C23H22ClNO3S2 — CID 19127898

About 3-chloro-N-(1,1-dioxothiolan-3-yl)-6-methyl-N-[(E)-3-phenylprop-2-enyl]-1-benzothiophene-2-carboxamide

3-chloro-N-(1,1-dioxothiolan-3-yl)-6-methyl-N-[(E)-3-phenylprop-2-enyl]-1-benzothiophene-2-carboxamide (PubChem CID 19127898) has the molecular formula C23H22ClNO3S2 and a molecular weight of 460.02 g/mol. Its IUPAC name is 3-chloro-N-(1,1-dioxothiolan-3-yl)-6-methyl-N-[(E)-3-phenylprop-2-enyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3-chloro-N-(1,1-dioxothiolan-3-yl)-6-methyl-N-[(E)-3-phenylprop-2-enyl]-1-benzothiophene-2-carboxamide
• PubChem CID: 19127898
• Molecular Formula: C23H22ClNO3S2
• Molecular Weight: 460.02 g/mol
• Exact Mass: 459.07
• IUPAC Name: 3-chloro-N-(1,1-dioxothiolan-3-yl)-6-methyl-N-[(E)-3-phenylprop-2-enyl]-1-benzothiophene-2-carboxamide
• SMILES: Cc1ccc2c(Cl)c(C(=O)N(C/C=C/c3ccccc3)C3CCS(=O)(=O)C3)sc2c1
• InChI: InChI=1S/C23H22ClNO3S2/c1-16-9-10-19-20(14-16)29-22(21(19)24)23(26)25(18-11-13-30(27,28)15-18)12-5-8-17-6-3-2-4-7-17/h2-10,14,18H,11-13,15H2,1H3/b8-5+
• InChIKey: HZDHYWICVXGSON-VMPITWQZSA-N
• XLogP: 5.21
• TPSA: 54.45 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.02
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(1,1-dioxothiolan-3-yl)-6-methyl-N-[(E)-3-phenylprop-2-enyl]-1-benzothiophene-2-carboxamide?

The IUPAC name of 3-chloro-N-(1,1-dioxothiolan-3-yl)-6-methyl-N-[(E)-3-phenylprop-2-enyl]-1-benzothiophene-2-carboxamide (CID 19127898) is 3-chloro-N-(1,1-dioxothiolan-3-yl)-6-methyl-N-[(E)-3-phenylprop-2-enyl]-1-benzothiophene-2-carboxamide.

What is the SMILES notation for 3-chloro-N-(1,1-dioxothiolan-3-yl)-6-methyl-N-[(E)-3-phenylprop-2-enyl]-1-benzothiophene-2-carboxamide?

The canonical SMILES for 3-chloro-N-(1,1-dioxothiolan-3-yl)-6-methyl-N-[(E)-3-phenylprop-2-enyl]-1-benzothiophene-2-carboxamide is Cc1ccc2c(Cl)c(C(=O)N(C/C=C/c3ccccc3)C3CCS(=O)(=O)C3)sc2c1.

What is the InChIKey of 3-chloro-N-(1,1-dioxothiolan-3-yl)-6-methyl-N-[(E)-3-phenylprop-2-enyl]-1-benzothiophene-2-carboxamide?

The InChIKey is HZDHYWICVXGSON-VMPITWQZSA-N. The full InChI is InChI=1S/C23H22ClNO3S2/c1-16-9-10-19-20(14-16)29-22(21(19)24)23(26)25(18-11-13-30(27,28)15-18)12-5-8-17-6-3-2-4-7-17/h2-10,14,18H,11-13,15H2,1H3/b8-5+.

What are the key properties of 3-chloro-N-(1,1-dioxothiolan-3-yl)-6-methyl-N-[(E)-3-phenylprop-2-enyl]-1-benzothiophene-2-carboxamide?

3-chloro-N-(1,1-dioxothiolan-3-yl)-6-methyl-N-[(E)-3-phenylprop-2-enyl]-1-benzothiophene-2-carboxamide has a molecular weight of 460.02 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-(1,1-dioxothiolan-3-yl)-6-methyl-N-[(E)-3-phenylprop-2-enyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 19127898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).