3,6-dichloro-N-[3-[(1,1-dioxothiolan-3-yl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-benzothiophene-2-carboxamide

C23H22Cl2N2O4S3 — CID 18817746

About 3,6-dichloro-N-[3-[(1,1-dioxothiolan-3-yl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-benzothiophene-2-carboxamide

3,6-dichloro-N-[3-[(1,1-dioxothiolan-3-yl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-benzothiophene-2-carboxamide (PubChem CID 18817746) has the molecular formula C23H22Cl2N2O4S3 and a molecular weight of 557.55 g/mol. Its IUPAC name is 3,6-dichloro-N-[3-[(1,1-dioxothiolan-3-yl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3,6-dichloro-N-[3-[(1,1-dioxothiolan-3-yl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-benzothiophene-2-carboxamide
• PubChem CID: 18817746
• Molecular Formula: C23H22Cl2N2O4S3
• Molecular Weight: 557.55 g/mol
• Exact Mass: 556.01
• IUPAC Name: 3,6-dichloro-N-[3-[(1,1-dioxothiolan-3-yl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-benzothiophene-2-carboxamide
• SMILES: CC1CCc2c(sc(NC(=O)c3sc4cc(Cl)ccc4c3Cl)c2C(=O)NC2CCS(=O)(=O)C2)C1
• InChI: InChI=1S/C23H22Cl2N2O4S3/c1-11-2-4-14-16(8-11)33-23(18(14)21(28)26-13-6-7-34(30,31)10-13)27-22(29)20-19(25)15-5-3-12(24)9-17(15)32-20/h3,5,9,11,13H,2,4,6-8,10H2,1H3,(H,26,28)(H,27,29)
• InChIKey: CHGZMBQLMSZUBU-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 92.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.55
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-N-[3-[(1,1-dioxothiolan-3-yl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-benzothiophene-2-carboxamide?

The IUPAC name of 3,6-dichloro-N-[3-[(1,1-dioxothiolan-3-yl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-benzothiophene-2-carboxamide (CID 18817746) is 3,6-dichloro-N-[3-[(1,1-dioxothiolan-3-yl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-benzothiophene-2-carboxamide.

What is the SMILES notation for 3,6-dichloro-N-[3-[(1,1-dioxothiolan-3-yl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-benzothiophene-2-carboxamide?

The canonical SMILES for 3,6-dichloro-N-[3-[(1,1-dioxothiolan-3-yl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-benzothiophene-2-carboxamide is CC1CCc2c(sc(NC(=O)c3sc4cc(Cl)ccc4c3Cl)c2C(=O)NC2CCS(=O)(=O)C2)C1.

What is the InChIKey of 3,6-dichloro-N-[3-[(1,1-dioxothiolan-3-yl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-benzothiophene-2-carboxamide?

The InChIKey is CHGZMBQLMSZUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N2O4S3/c1-11-2-4-14-16(8-11)33-23(18(14)21(28)26-13-6-7-34(30,31)10-13)27-22(29)20-19(25)15-5-3-12(24)9-17(15)32-20/h3,5,9,11,13H,2,4,6-8,10H2,1H3,(H,26,28)(H,27,29).

What are the key properties of 3,6-dichloro-N-[3-[(1,1-dioxothiolan-3-yl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-benzothiophene-2-carboxamide?

3,6-dichloro-N-[3-[(1,1-dioxothiolan-3-yl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 557.55 g/mol, XLogP of 5.56, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,6-dichloro-N-[3-[(1,1-dioxothiolan-3-yl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 18817746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).