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

C19H17Cl2NO3S3 — CID 40872214

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

3,4-dichloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-methylthiophen-2-yl)methyl]-1-benzothiophene-2-carboxamide (PubChem CID 40872214) has the molecular formula C19H17Cl2NO3S3 and a molecular weight of 474.46 g/mol. Its IUPAC name is 3,4-dichloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-methylthiophen-2-yl)methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3,4-dichloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-methylthiophen-2-yl)methyl]-1-benzothiophene-2-carboxamide
• PubChem CID: 40872214
• Molecular Formula: C19H17Cl2NO3S3
• Molecular Weight: 474.46 g/mol
• Exact Mass: 472.97
• IUPAC Name: 3,4-dichloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-methylthiophen-2-yl)methyl]-1-benzothiophene-2-carboxamide
• SMILES: Cc1ccsc1CN(C(=O)c1sc2cccc(Cl)c2c1Cl)[C@H]1CCS(=O)(=O)C1
• InChI: InChI=1S/C19H17Cl2NO3S3/c1-11-5-7-26-15(11)9-22(12-6-8-28(24,25)10-12)19(23)18-17(21)16-13(20)3-2-4-14(16)27-18/h2-5,7,12H,6,8-10H2,1H3/t12-/m0/s1
• InChIKey: AXXDKENULYEDTO-LBPRGKRZSA-N
• XLogP: 5.41
• TPSA: 54.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.46
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3,4-dichloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-methylthiophen-2-yl)methyl]-1-benzothiophene-2-carboxamide (CID 40872214) is 3,4-dichloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-methylthiophen-2-yl)methyl]-1-benzothiophene-2-carboxamide.

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

The canonical SMILES for 3,4-dichloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-methylthiophen-2-yl)methyl]-1-benzothiophene-2-carboxamide is Cc1ccsc1CN(C(=O)c1sc2cccc(Cl)c2c1Cl)[C@H]1CCS(=O)(=O)C1.

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

The InChIKey is AXXDKENULYEDTO-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H17Cl2NO3S3/c1-11-5-7-26-15(11)9-22(12-6-8-28(24,25)10-12)19(23)18-17(21)16-13(20)3-2-4-14(16)27-18/h2-5,7,12H,6,8-10H2,1H3/t12-/m0/s1.

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

3,4-dichloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-methylthiophen-2-yl)methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 474.46 g/mol, XLogP of 5.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dichloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-methylthiophen-2-yl)methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 40872214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).