methyl 2-[[4-[(2-methoxyphenyl)sulfamoyl]phenyl]carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

C25H27N3O5S3 — CID 19679065

About methyl 2-[[4-[(2-methoxyphenyl)sulfamoyl]phenyl]carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

methyl 2-[[4-[(2-methoxyphenyl)sulfamoyl]phenyl]carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 19679065) has the molecular formula C25H27N3O5S3 and a molecular weight of 545.71 g/mol. Its IUPAC name is methyl 2-[[4-[(2-methoxyphenyl)sulfamoyl]phenyl]carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[4-[(2-methoxyphenyl)sulfamoyl]phenyl]carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
• PubChem CID: 19679065
• Molecular Formula: C25H27N3O5S3
• Molecular Weight: 545.71 g/mol
• Exact Mass: 545.11
• IUPAC Name: methyl 2-[[4-[(2-methoxyphenyl)sulfamoyl]phenyl]carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
• SMILES: COC(=O)c1c(NC(=S)Nc2ccc(S(=O)(=O)Nc3ccccc3OC)cc2)sc2c1CCCCC2
• InChI: InChI=1S/C25H27N3O5S3/c1-32-20-10-7-6-9-19(20)28-36(30,31)17-14-12-16(13-15-17)26-25(34)27-23-22(24(29)33-2)18-8-4-3-5-11-21(18)35-23/h6-7,9-10,12-15,28H,3-5,8,11H2,1-2H3,(H2,26,27,34)
• InChIKey: SEJLKDHRNIJIMI-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 105.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.71
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	3
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 methyl 2-[[4-[(2-methoxyphenyl)sulfamoyl]phenyl]carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

The IUPAC name of methyl 2-[[4-[(2-methoxyphenyl)sulfamoyl]phenyl]carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 19679065) is methyl 2-[[4-[(2-methoxyphenyl)sulfamoyl]phenyl]carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

What is the SMILES notation for methyl 2-[[4-[(2-methoxyphenyl)sulfamoyl]phenyl]carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

The canonical SMILES for methyl 2-[[4-[(2-methoxyphenyl)sulfamoyl]phenyl]carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=S)Nc2ccc(S(=O)(=O)Nc3ccccc3OC)cc2)sc2c1CCCCC2.

What is the InChIKey of methyl 2-[[4-[(2-methoxyphenyl)sulfamoyl]phenyl]carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

The InChIKey is SEJLKDHRNIJIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5S3/c1-32-20-10-7-6-9-19(20)28-36(30,31)17-14-12-16(13-15-17)26-25(34)27-23-22(24(29)33-2)18-8-4-3-5-11-21(18)35-23/h6-7,9-10,12-15,28H,3-5,8,11H2,1-2H3,(H2,26,27,34).

What are the key properties of methyl 2-[[4-[(2-methoxyphenyl)sulfamoyl]phenyl]carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

methyl 2-[[4-[(2-methoxyphenyl)sulfamoyl]phenyl]carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 545.71 g/mol, XLogP of 5.42, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-[(2-methoxyphenyl)sulfamoyl]phenyl]carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 19679065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).