methyl 5-ethyl-2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]thiophene-3-carboxylate

C19H19FN4O2S2 — CID 19677212

IUPACmethyl 5-ethyl-2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]thiophene-3-carboxylate
SMILESCCc1cc(C(=O)OC)c(NC(=S)Nc2cnn(Cc3ccc(F)cc3)c2)s1
InChIInChI=1S/C19H19FN4O2S2/c1-3-15-8-16(18(25)26-2)17(28-15)23-19(27)22-14-9-21-24(11-14)10-12-4-6-13(20)7-5-12/h4-9,11H,3,10H2,1-2H3,(H2,22,23,27)
InChIKeyCRCNUVKPRMYGFQ-UHFFFAOYSA-N
MW418.52 g/mol
LogP4.29
Rot. Bonds6

About methyl 5-ethyl-2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]thiophene-3-carboxylate

methyl 5-ethyl-2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]thiophene-3-carboxylate (PubChem CID 19677212) has the molecular formula C19H19FN4O2S2 and a molecular weight of 418.52 g/mol. Its IUPAC name is methyl 5-ethyl-2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-ethyl-2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]thiophene-3-carboxylate
PubChem CID19677212
Molecular FormulaC19H19FN4O2S2
Molecular Weight418.52 g/mol
Exact Mass418.09
IUPAC Namemethyl 5-ethyl-2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]thiophene-3-carboxylate
SMILESCCc1cc(C(=O)OC)c(NC(=S)Nc2cnn(Cc3ccc(F)cc3)c2)s1
InChIInChI=1S/C19H19FN4O2S2/c1-3-15-8-16(18(25)26-2)17(28-15)23-19(27)22-14-9-21-24(11-14)10-12-4-6-13(20)7-5-12/h4-9,11H,3,10H2,1-2H3,(H2,22,23,27)
InChIKeyCRCNUVKPRMYGFQ-UHFFFAOYSA-N
XLogP4.29
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 5-ethyl-2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]thiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-ethyl-2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]thiophene-3-carboxylate?
The IUPAC name of methyl 5-ethyl-2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]thiophene-3-carboxylate (CID 19677212) is methyl 5-ethyl-2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-ethyl-2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]thiophene-3-carboxylate?
The canonical SMILES for methyl 5-ethyl-2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]thiophene-3-carboxylate is CCc1cc(C(=O)OC)c(NC(=S)Nc2cnn(Cc3ccc(F)cc3)c2)s1.
What is the InChIKey of methyl 5-ethyl-2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]thiophene-3-carboxylate?
The InChIKey is CRCNUVKPRMYGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O2S2/c1-3-15-8-16(18(25)26-2)17(28-15)23-19(27)22-14-9-21-24(11-14)10-12-4-6-13(20)7-5-12/h4-9,11H,3,10H2,1-2H3,(H2,22,23,27).
What are the key properties of methyl 5-ethyl-2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]thiophene-3-carboxylate?
methyl 5-ethyl-2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]thiophene-3-carboxylate has a molecular weight of 418.52 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-ethyl-2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]thiophene-3-carboxylate is sourced from PubChem (CID 19677212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).