ethyl 2-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C23H26N4O2S2 — CID 19677282

About ethyl 2-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 19677282) has the molecular formula C23H26N4O2S2 and a molecular weight of 454.62 g/mol. Its IUPAC name is ethyl 2-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 19677282
• Molecular Formula: C23H26N4O2S2
• Molecular Weight: 454.62 g/mol
• Exact Mass: 454.15
• IUPAC Name: ethyl 2-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=S)Nc2ccn(Cc3ccccc3C)n2)sc2c1CCCC2
• InChI: InChI=1S/C23H26N4O2S2/c1-3-29-22(28)20-17-10-6-7-11-18(17)31-21(20)25-23(30)24-19-12-13-27(26-19)14-16-9-5-4-8-15(16)2/h4-5,8-9,12-13H,3,6-7,10-11,14H2,1-2H3,(H2,24,25,26,30)
• InChIKey: QWTKZSGXHPHSHB-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 68.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.62
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 19677282) is ethyl 2-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=S)Nc2ccn(Cc3ccccc3C)n2)sc2c1CCCC2.

What is the InChIKey of ethyl 2-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is QWTKZSGXHPHSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2S2/c1-3-29-22(28)20-17-10-6-7-11-18(17)31-21(20)25-23(30)24-19-12-13-27(26-19)14-16-9-5-4-8-15(16)2/h4-5,8-9,12-13H,3,6-7,10-11,14H2,1-2H3,(H2,24,25,26,30).

What are the key properties of ethyl 2-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl 2-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 454.62 g/mol, XLogP of 5.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 19677282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).