methyl 2-[(4-chloro-1-ethylpyrazole-5-carbonyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate

C19H23ClN4O3S2 — CID 4203003

About methyl 2-[(4-chloro-1-ethylpyrazole-5-carbonyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate

methyl 2-[(4-chloro-1-ethylpyrazole-5-carbonyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate (PubChem CID 4203003) has the molecular formula C19H23ClN4O3S2 and a molecular weight of 455.01 g/mol. Its IUPAC name is methyl 2-[(4-chloro-1-ethylpyrazole-5-carbonyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[(4-chloro-1-ethylpyrazole-5-carbonyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
• PubChem CID: 4203003
• Molecular Formula: C19H23ClN4O3S2
• Molecular Weight: 455.01 g/mol
• Exact Mass: 454.09
• IUPAC Name: methyl 2-[(4-chloro-1-ethylpyrazole-5-carbonyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
• SMILES: CCn1ncc(Cl)c1C(=O)NC(=S)Nc1sc2c(c1C(=O)OC)CCCCCC2
• InChI: InChI=1S/C19H23ClN4O3S2/c1-3-24-15(12(20)10-21-24)16(25)22-19(28)23-17-14(18(26)27-2)11-8-6-4-5-7-9-13(11)29-17/h10H,3-9H2,1-2H3,(H2,22,23,25,28)
• InChIKey: XRTKAEZABIQYDX-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 85.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.01
LogP ≤ 5	4.19
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 methyl 2-[(4-chloro-1-ethylpyrazole-5-carbonyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?

The IUPAC name of methyl 2-[(4-chloro-1-ethylpyrazole-5-carbonyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate (CID 4203003) is methyl 2-[(4-chloro-1-ethylpyrazole-5-carbonyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate.

What is the SMILES notation for methyl 2-[(4-chloro-1-ethylpyrazole-5-carbonyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?

The canonical SMILES for methyl 2-[(4-chloro-1-ethylpyrazole-5-carbonyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate is CCn1ncc(Cl)c1C(=O)NC(=S)Nc1sc2c(c1C(=O)OC)CCCCCC2.

What is the InChIKey of methyl 2-[(4-chloro-1-ethylpyrazole-5-carbonyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?

The InChIKey is XRTKAEZABIQYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4O3S2/c1-3-24-15(12(20)10-21-24)16(25)22-19(28)23-17-14(18(26)27-2)11-8-6-4-5-7-9-13(11)29-17/h10H,3-9H2,1-2H3,(H2,22,23,25,28).

What are the key properties of methyl 2-[(4-chloro-1-ethylpyrazole-5-carbonyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?

methyl 2-[(4-chloro-1-ethylpyrazole-5-carbonyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate has a molecular weight of 455.01 g/mol, XLogP of 4.19, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(4-chloro-1-ethylpyrazole-5-carbonyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate is sourced from PubChem (CID 4203003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).