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

C20H17Cl2N3O2S3 — CID 40861040

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

N-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide (PubChem CID 40861040) has the molecular formula C20H17Cl2N3O2S3 and a molecular weight of 498.48 g/mol. Its IUPAC name is N-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
• PubChem CID: 40861040
• Molecular Formula: C20H17Cl2N3O2S3
• Molecular Weight: 498.48 g/mol
• Exact Mass: 496.99
• IUPAC Name: N-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
• SMILES: C[C@H]1CCc2c(sc(NC(=S)NC(=O)c3sc4cc(Cl)ccc4c3Cl)c2C(N)=O)C1
• InChI: InChI=1S/C20H17Cl2N3O2S3/c1-8-2-4-10-12(6-8)30-19(14(10)17(23)26)25-20(28)24-18(27)16-15(22)11-5-3-9(21)7-13(11)29-16/h3,5,7-8H,2,4,6H2,1H3,(H2,23,26)(H2,24,25,27,28)/t8-/m0/s1
• InChIKey: PHRYHTZLIATKDD-QMMMGPOBSA-N
• XLogP: 5.62
• TPSA: 84.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.48
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide (CID 40861040) is N-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide.

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

The canonical SMILES for N-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide is C[C@H]1CCc2c(sc(NC(=S)NC(=O)c3sc4cc(Cl)ccc4c3Cl)c2C(N)=O)C1.

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

The InChIKey is PHRYHTZLIATKDD-QMMMGPOBSA-N. The full InChI is InChI=1S/C20H17Cl2N3O2S3/c1-8-2-4-10-12(6-8)30-19(14(10)17(23)26)25-20(28)24-18(27)16-15(22)11-5-3-9(21)7-13(11)29-16/h3,5,7-8H,2,4,6H2,1H3,(H2,23,26)(H2,24,25,27,28)/t8-/m0/s1.

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

N-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide has a molecular weight of 498.48 g/mol, XLogP of 5.62, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 40861040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).