3-chloro-N-(1,1-dioxothiolan-3-yl)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-1-benzothiophene-2-carboxamide

C22H22ClNO4S2 — CID 19244279

About 3-chloro-N-(1,1-dioxothiolan-3-yl)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-1-benzothiophene-2-carboxamide

3-chloro-N-(1,1-dioxothiolan-3-yl)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-1-benzothiophene-2-carboxamide (PubChem CID 19244279) has the molecular formula C22H22ClNO4S2 and a molecular weight of 464.01 g/mol. Its IUPAC name is 3-chloro-N-(1,1-dioxothiolan-3-yl)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3-chloro-N-(1,1-dioxothiolan-3-yl)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-1-benzothiophene-2-carboxamide
• PubChem CID: 19244279
• Molecular Formula: C22H22ClNO4S2
• Molecular Weight: 464.01 g/mol
• Exact Mass: 463.07
• IUPAC Name: 3-chloro-N-(1,1-dioxothiolan-3-yl)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-1-benzothiophene-2-carboxamide
• SMILES: CC1CC1c1ccc(CN(C(=O)c2sc3ccccc3c2Cl)C2CCS(=O)(=O)C2)o1
• InChI: InChI=1S/C22H22ClNO4S2/c1-13-10-17(13)18-7-6-15(28-18)11-24(14-8-9-30(26,27)12-14)22(25)21-20(23)16-4-2-3-5-19(16)29-21/h2-7,13-14,17H,8-12H2,1H3
• InChIKey: BOMKMIKXADOGLJ-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 67.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.01
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(1,1-dioxothiolan-3-yl)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-1-benzothiophene-2-carboxamide?

The IUPAC name of 3-chloro-N-(1,1-dioxothiolan-3-yl)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-1-benzothiophene-2-carboxamide (CID 19244279) is 3-chloro-N-(1,1-dioxothiolan-3-yl)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-1-benzothiophene-2-carboxamide.

What is the SMILES notation for 3-chloro-N-(1,1-dioxothiolan-3-yl)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-1-benzothiophene-2-carboxamide?

The canonical SMILES for 3-chloro-N-(1,1-dioxothiolan-3-yl)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-1-benzothiophene-2-carboxamide is CC1CC1c1ccc(CN(C(=O)c2sc3ccccc3c2Cl)C2CCS(=O)(=O)C2)o1.

What is the InChIKey of 3-chloro-N-(1,1-dioxothiolan-3-yl)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-1-benzothiophene-2-carboxamide?

The InChIKey is BOMKMIKXADOGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO4S2/c1-13-10-17(13)18-7-6-15(28-18)11-24(14-8-9-30(26,27)12-14)22(25)21-20(23)16-4-2-3-5-19(16)29-21/h2-7,13-14,17H,8-12H2,1H3.

What are the key properties of 3-chloro-N-(1,1-dioxothiolan-3-yl)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-1-benzothiophene-2-carboxamide?

3-chloro-N-(1,1-dioxothiolan-3-yl)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 464.01 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-(1,1-dioxothiolan-3-yl)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 19244279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).