3,6-dichloro-N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-1-benzothiophene-2-carboxamide

C24H16Cl3N5O2S2 — CID 3965646

About 3,6-dichloro-N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-1-benzothiophene-2-carboxamide

3,6-dichloro-N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-1-benzothiophene-2-carboxamide (PubChem CID 3965646) has the molecular formula C24H16Cl3N5O2S2 and a molecular weight of 576.92 g/mol. Its IUPAC name is 3,6-dichloro-N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3,6-dichloro-N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-1-benzothiophene-2-carboxamide
• PubChem CID: 3965646
• Molecular Formula: C24H16Cl3N5O2S2
• Molecular Weight: 576.92 g/mol
• Exact Mass: 574.98
• IUPAC Name: 3,6-dichloro-N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-1-benzothiophene-2-carboxamide
• SMILES: COc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4sc5cc(Cl)ccc5c4Cl)cc3n2)cc1Cl
• InChI: InChI=1S/C24H16Cl3N5O2S2/c1-11-7-17-18(31-32(30-17)13-4-6-19(34-2)15(26)9-13)10-16(11)28-24(35)29-23(33)22-21(27)14-5-3-12(25)8-20(14)36-22/h3-10H,1-2H3,(H2,28,29,33,35)
• InChIKey: XTPBEHCGSDFTDG-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 81.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.92
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-1-benzothiophene-2-carboxamide?

The IUPAC name of 3,6-dichloro-N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-1-benzothiophene-2-carboxamide (CID 3965646) is 3,6-dichloro-N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-1-benzothiophene-2-carboxamide.

What is the SMILES notation for 3,6-dichloro-N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-1-benzothiophene-2-carboxamide?

The canonical SMILES for 3,6-dichloro-N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-1-benzothiophene-2-carboxamide is COc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4sc5cc(Cl)ccc5c4Cl)cc3n2)cc1Cl.

What is the InChIKey of 3,6-dichloro-N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-1-benzothiophene-2-carboxamide?

The InChIKey is XTPBEHCGSDFTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16Cl3N5O2S2/c1-11-7-17-18(31-32(30-17)13-4-6-19(34-2)15(26)9-13)10-16(11)28-24(35)29-23(33)22-21(27)14-5-3-12(25)8-20(14)36-22/h3-10H,1-2H3,(H2,28,29,33,35).

What are the key properties of 3,6-dichloro-N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-1-benzothiophene-2-carboxamide?

3,6-dichloro-N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-1-benzothiophene-2-carboxamide has a molecular weight of 576.92 g/mol, XLogP of 7.04, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,6-dichloro-N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 3965646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).