3,4,6-trichloro-N-(1,1-dioxothiolan-3-yl)-N-[(5-methylfuran-2-yl)methyl]-1-benzothiophene-2-carboxamide

C19H16Cl3NO4S2 — CID 18880214

About 3,4,6-trichloro-N-(1,1-dioxothiolan-3-yl)-N-[(5-methylfuran-2-yl)methyl]-1-benzothiophene-2-carboxamide

3,4,6-trichloro-N-(1,1-dioxothiolan-3-yl)-N-[(5-methylfuran-2-yl)methyl]-1-benzothiophene-2-carboxamide (PubChem CID 18880214) has the molecular formula C19H16Cl3NO4S2 and a molecular weight of 492.83 g/mol. Its IUPAC name is 3,4,6-trichloro-N-(1,1-dioxothiolan-3-yl)-N-[(5-methylfuran-2-yl)methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3,4,6-trichloro-N-(1,1-dioxothiolan-3-yl)-N-[(5-methylfuran-2-yl)methyl]-1-benzothiophene-2-carboxamide
• PubChem CID: 18880214
• Molecular Formula: C19H16Cl3NO4S2
• Molecular Weight: 492.83 g/mol
• Exact Mass: 490.96
• IUPAC Name: 3,4,6-trichloro-N-(1,1-dioxothiolan-3-yl)-N-[(5-methylfuran-2-yl)methyl]-1-benzothiophene-2-carboxamide
• SMILES: Cc1ccc(CN(C(=O)c2sc3cc(Cl)cc(Cl)c3c2Cl)C2CCS(=O)(=O)C2)o1
• InChI: InChI=1S/C19H16Cl3NO4S2/c1-10-2-3-13(27-10)8-23(12-4-5-29(25,26)9-12)19(24)18-17(22)16-14(21)6-11(20)7-15(16)28-18/h2-3,6-7,12H,4-5,8-9H2,1H3
• InChIKey: OYHCTYSKOZKBCZ-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 67.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.83
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3,4,6-trichloro-N-(1,1-dioxothiolan-3-yl)-N-[(5-methylfuran-2-yl)methyl]-1-benzothiophene-2-carboxamide?

The IUPAC name of 3,4,6-trichloro-N-(1,1-dioxothiolan-3-yl)-N-[(5-methylfuran-2-yl)methyl]-1-benzothiophene-2-carboxamide (CID 18880214) is 3,4,6-trichloro-N-(1,1-dioxothiolan-3-yl)-N-[(5-methylfuran-2-yl)methyl]-1-benzothiophene-2-carboxamide.

What is the SMILES notation for 3,4,6-trichloro-N-(1,1-dioxothiolan-3-yl)-N-[(5-methylfuran-2-yl)methyl]-1-benzothiophene-2-carboxamide?

The canonical SMILES for 3,4,6-trichloro-N-(1,1-dioxothiolan-3-yl)-N-[(5-methylfuran-2-yl)methyl]-1-benzothiophene-2-carboxamide is Cc1ccc(CN(C(=O)c2sc3cc(Cl)cc(Cl)c3c2Cl)C2CCS(=O)(=O)C2)o1.

What is the InChIKey of 3,4,6-trichloro-N-(1,1-dioxothiolan-3-yl)-N-[(5-methylfuran-2-yl)methyl]-1-benzothiophene-2-carboxamide?

The InChIKey is OYHCTYSKOZKBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl3NO4S2/c1-10-2-3-13(27-10)8-23(12-4-5-29(25,26)9-12)19(24)18-17(22)16-14(21)6-11(20)7-15(16)28-18/h2-3,6-7,12H,4-5,8-9H2,1H3.

What are the key properties of 3,4,6-trichloro-N-(1,1-dioxothiolan-3-yl)-N-[(5-methylfuran-2-yl)methyl]-1-benzothiophene-2-carboxamide?

3,4,6-trichloro-N-(1,1-dioxothiolan-3-yl)-N-[(5-methylfuran-2-yl)methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 492.83 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4,6-trichloro-N-(1,1-dioxothiolan-3-yl)-N-[(5-methylfuran-2-yl)methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 18880214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).