3,4-dichloro-N-[(3-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-1-benzothiophene-2-carboxamide

C20H16Cl3NO3S2 — CID 41077113

About 3,4-dichloro-N-[(3-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-1-benzothiophene-2-carboxamide

3,4-dichloro-N-[(3-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-1-benzothiophene-2-carboxamide (PubChem CID 41077113) has the molecular formula C20H16Cl3NO3S2 and a molecular weight of 488.85 g/mol. Its IUPAC name is 3,4-dichloro-N-[(3-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3,4-dichloro-N-[(3-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-1-benzothiophene-2-carboxamide
• PubChem CID: 41077113
• Molecular Formula: C20H16Cl3NO3S2
• Molecular Weight: 488.85 g/mol
• Exact Mass: 486.96
• IUPAC Name: 3,4-dichloro-N-[(3-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-1-benzothiophene-2-carboxamide
• SMILES: O=C(c1sc2cccc(Cl)c2c1Cl)N(Cc1cccc(Cl)c1)[C@H]1CCS(=O)(=O)C1
• InChI: InChI=1S/C20H16Cl3NO3S2/c21-13-4-1-3-12(9-13)10-24(14-7-8-29(26,27)11-14)20(25)19-18(23)17-15(22)5-2-6-16(17)28-19/h1-6,9,14H,7-8,10-11H2/t14-/m0/s1
• InChIKey: IPNFLRIIHSEOLN-AWEZNQCLSA-N
• XLogP: 5.69
• TPSA: 54.45 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.85
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[(3-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-1-benzothiophene-2-carboxamide?

The IUPAC name of 3,4-dichloro-N-[(3-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-1-benzothiophene-2-carboxamide (CID 41077113) is 3,4-dichloro-N-[(3-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-1-benzothiophene-2-carboxamide.

What is the SMILES notation for 3,4-dichloro-N-[(3-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-1-benzothiophene-2-carboxamide?

The canonical SMILES for 3,4-dichloro-N-[(3-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-1-benzothiophene-2-carboxamide is O=C(c1sc2cccc(Cl)c2c1Cl)N(Cc1cccc(Cl)c1)[C@H]1CCS(=O)(=O)C1.

What is the InChIKey of 3,4-dichloro-N-[(3-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-1-benzothiophene-2-carboxamide?

The InChIKey is IPNFLRIIHSEOLN-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H16Cl3NO3S2/c21-13-4-1-3-12(9-13)10-24(14-7-8-29(26,27)11-14)20(25)19-18(23)17-15(22)5-2-6-16(17)28-19/h1-6,9,14H,7-8,10-11H2/t14-/m0/s1.

What are the key properties of 3,4-dichloro-N-[(3-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-1-benzothiophene-2-carboxamide?

3,4-dichloro-N-[(3-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 488.85 g/mol, XLogP of 5.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dichloro-N-[(3-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 41077113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).