ethyl 2-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

C23H24ClFN4O2S2 — CID 3271115

About ethyl 2-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

ethyl 2-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 3271115) has the molecular formula C23H24ClFN4O2S2 and a molecular weight of 507.06 g/mol. Its IUPAC name is ethyl 2-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
• PubChem CID: 3271115
• Molecular Formula: C23H24ClFN4O2S2
• Molecular Weight: 507.06 g/mol
• Exact Mass: 506.10
• IUPAC Name: ethyl 2-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=S)Nc2ccn(Cc3c(F)cccc3Cl)n2)sc2c1CCCCC2
• InChI: InChI=1S/C23H24ClFN4O2S2/c1-2-31-22(30)20-14-7-4-3-5-10-18(14)33-21(20)27-23(32)26-19-11-12-29(28-19)13-15-16(24)8-6-9-17(15)25/h6,8-9,11-12H,2-5,7,10,13H2,1H3,(H2,26,27,28,32)
• InChIKey: DJWOBFXYCUIEQW-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 68.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.06
LogP ≤ 5	6.04
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-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 3271115) is ethyl 2-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=S)Nc2ccn(Cc3c(F)cccc3Cl)n2)sc2c1CCCCC2.

What is the InChIKey of ethyl 2-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

The InChIKey is DJWOBFXYCUIEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN4O2S2/c1-2-31-22(30)20-14-7-4-3-5-10-18(14)33-21(20)27-23(32)26-19-11-12-29(28-19)13-15-16(24)8-6-9-17(15)25/h6,8-9,11-12H,2-5,7,10,13H2,1H3,(H2,26,27,28,32).

What are the key properties of ethyl 2-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

ethyl 2-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 507.06 g/mol, XLogP of 6.04, 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-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 3271115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).