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

C29H33N3O4S3 — CID 19317799

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

methyl 2-[2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 19317799) has the molecular formula C29H33N3O4S3 and a molecular weight of 583.80 g/mol. Its IUPAC name is methyl 2-[2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
• PubChem CID: 19317799
• Molecular Formula: C29H33N3O4S3
• Molecular Weight: 583.80 g/mol
• Exact Mass: 583.16
• IUPAC Name: methyl 2-[2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
• SMILES: CCC(Sc1cccc(NC(=S)Nc2ccccc2OC)c1)C(=O)Nc1sc2c(c1C(=O)OC)CCCCC2
• InChI: InChI=1S/C29H33N3O4S3/c1-4-23(26(33)32-27-25(28(34)36-3)20-13-6-5-7-16-24(20)39-27)38-19-12-10-11-18(17-19)30-29(37)31-21-14-8-9-15-22(21)35-2/h8-12,14-15,17,23H,4-7,13,16H2,1-3H3,(H,32,33)(H2,30,31,37)
• InChIKey: DUPKPYLXXJBDPC-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 88.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.80
LogP ≤ 5	7.13
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-[2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

The IUPAC name of methyl 2-[2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 19317799) is methyl 2-[2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

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

The canonical SMILES for methyl 2-[2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is CCC(Sc1cccc(NC(=S)Nc2ccccc2OC)c1)C(=O)Nc1sc2c(c1C(=O)OC)CCCCC2.

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

The InChIKey is DUPKPYLXXJBDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O4S3/c1-4-23(26(33)32-27-25(28(34)36-3)20-13-6-5-7-16-24(20)39-27)38-19-12-10-11-18(17-19)30-29(37)31-21-14-8-9-15-22(21)35-2/h8-12,14-15,17,23H,4-7,13,16H2,1-3H3,(H,32,33)(H2,30,31,37).

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

methyl 2-[2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 583.80 g/mol, XLogP of 7.13, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 19317799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).