3,6-dichloro-N-[[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide

C24H14Cl3N3O2S2 — CID 17316394

About 3,6-dichloro-N-[[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide

3,6-dichloro-N-[[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide (PubChem CID 17316394) has the molecular formula C24H14Cl3N3O2S2 and a molecular weight of 546.89 g/mol. Its IUPAC name is 3,6-dichloro-N-[[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3,6-dichloro-N-[[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
• PubChem CID: 17316394
• Molecular Formula: C24H14Cl3N3O2S2
• Molecular Weight: 546.89 g/mol
• Exact Mass: 544.96
• IUPAC Name: 3,6-dichloro-N-[[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
• SMILES: Cc1ccc2nc(-c3ccc(Cl)c(NC(=S)NC(=O)c4sc5cc(Cl)ccc5c4Cl)c3)oc2c1
• InChI: InChI=1S/C24H14Cl3N3O2S2/c1-11-2-7-16-18(8-11)32-23(28-16)12-3-6-15(26)17(9-12)29-24(33)30-22(31)21-20(27)14-5-4-13(25)10-19(14)34-21/h2-10H,1H3,(H2,29,30,31,33)
• InChIKey: YIIGGUPWJDUSOT-UHFFFAOYSA-N
• XLogP: 8.10
• TPSA: 67.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.89
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	2
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 3,6-dichloro-N-[[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide?

The IUPAC name of 3,6-dichloro-N-[[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide (CID 17316394) is 3,6-dichloro-N-[[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide.

What is the SMILES notation for 3,6-dichloro-N-[[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide?

The canonical SMILES for 3,6-dichloro-N-[[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide is Cc1ccc2nc(-c3ccc(Cl)c(NC(=S)NC(=O)c4sc5cc(Cl)ccc5c4Cl)c3)oc2c1.

What is the InChIKey of 3,6-dichloro-N-[[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide?

The InChIKey is YIIGGUPWJDUSOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14Cl3N3O2S2/c1-11-2-7-16-18(8-11)32-23(28-16)12-3-6-15(26)17(9-12)29-24(33)30-22(31)21-20(27)14-5-4-13(25)10-19(14)34-21/h2-10H,1H3,(H2,29,30,31,33).

What are the key properties of 3,6-dichloro-N-[[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide?

3,6-dichloro-N-[[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide has a molecular weight of 546.89 g/mol, XLogP of 8.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,6-dichloro-N-[[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 17316394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).