ethyl 3-(cyclopropylcarbamothioylamino)-5-(4-fluorophenyl)thiophene-2-carboxylate

C17H17FN2O2S2 — CID 8767583

IUPACethyl 3-(cyclopropylcarbamothioylamino)-5-(4-fluorophenyl)thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(-c2ccc(F)cc2)cc1NC(=S)NC1CC1
InChIInChI=1S/C17H17FN2O2S2/c1-2-22-16(21)15-13(20-17(23)19-12-7-8-12)9-14(24-15)10-3-5-11(18)6-4-10/h3-6,9,12H,2,7-8H2,1H3,(H2,19,20,23)
InChIKeyCILGQZQCMGHSHS-UHFFFAOYSA-N
MW364.47 g/mol
LogP4.18
Rot. Bonds5

About ethyl 3-(cyclopropylcarbamothioylamino)-5-(4-fluorophenyl)thiophene-2-carboxylate

ethyl 3-(cyclopropylcarbamothioylamino)-5-(4-fluorophenyl)thiophene-2-carboxylate (PubChem CID 8767583) has the molecular formula C17H17FN2O2S2 and a molecular weight of 364.47 g/mol. Its IUPAC name is ethyl 3-(cyclopropylcarbamothioylamino)-5-(4-fluorophenyl)thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(cyclopropylcarbamothioylamino)-5-(4-fluorophenyl)thiophene-2-carboxylate
PubChem CID8767583
Molecular FormulaC17H17FN2O2S2
Molecular Weight364.47 g/mol
Exact Mass364.07
IUPAC Nameethyl 3-(cyclopropylcarbamothioylamino)-5-(4-fluorophenyl)thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(-c2ccc(F)cc2)cc1NC(=S)NC1CC1
InChIInChI=1S/C17H17FN2O2S2/c1-2-22-16(21)15-13(20-17(23)19-12-7-8-12)9-14(24-15)10-3-5-11(18)6-4-10/h3-6,9,12H,2,7-8H2,1H3,(H2,19,20,23)
InChIKeyCILGQZQCMGHSHS-UHFFFAOYSA-N
XLogP4.18
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 3-(cyclopropylcarbamothioylamino)-5-(4-fluorophenyl)thiophene-2-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 5-(4-fluorophenyl)-3-(methylcarbamothioylamino)thiophene-2-carboxylate
CID 8767570
ethyl 5-(4-fluorophenyl)-3-[[2-[(1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carbonyl]oxyacetyl]amino]thiophene-2-carboxylate
CID 98419684
ethyl 3-acetamido-5-(4-nitrophenyl)thiophene-2-carboxylate
CID 900070
ethyl 5-(4-methoxyphenyl)-3-[[(3S)-oxolane-3-carbonyl]amino]thiophene-2-carboxylate
CID 97029225
ethyl 3-[[2-[cyclopropyl(2-hydroxyethyl)amino]acetyl]amino]-5-phenylthiophene-2-carboxylate
CID 60509873
ethyl 3-(cyclooctylcarbamothioylamino)-2-methylbenzoate
CID 100663642
ethyl 3-[(2-acetyloxyacetyl)amino]-5-(4-chlorophenyl)thiophene-2-carboxylate
CID 4857796
ethyl 5-(4-chlorophenyl)-3-[(2-nitrocyclopropanecarbonyl)amino]thiophene-2-carboxylate
CID 55773091
ethyl 3-[(2-morpholin-4-ylacetyl)amino]-5-phenylthiophene-2-carboxylate
CID 2654063
ethyl 3-[[2-(diethylcarbamothioylsulfanyl)acetyl]amino]-5-phenylthiophene-2-carboxylate
CID 16530589
ethyl 5-(4-chlorophenyl)-3-[[2-(4-methylpiperazine-1,4-diium-1-yl)acetyl]amino]thiophene-2-carboxylate
CID 8896453
ethyl 3-[[2-(4-methylphenyl)sulfanylacetyl]amino]-5-phenylthiophene-2-carboxylate
CID 8609411

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(cyclopropylcarbamothioylamino)-5-(4-fluorophenyl)thiophene-2-carboxylate?
The IUPAC name of ethyl 3-(cyclopropylcarbamothioylamino)-5-(4-fluorophenyl)thiophene-2-carboxylate (CID 8767583) is ethyl 3-(cyclopropylcarbamothioylamino)-5-(4-fluorophenyl)thiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-(cyclopropylcarbamothioylamino)-5-(4-fluorophenyl)thiophene-2-carboxylate?
The canonical SMILES for ethyl 3-(cyclopropylcarbamothioylamino)-5-(4-fluorophenyl)thiophene-2-carboxylate is CCOC(=O)c1sc(-c2ccc(F)cc2)cc1NC(=S)NC1CC1.
What is the InChIKey of ethyl 3-(cyclopropylcarbamothioylamino)-5-(4-fluorophenyl)thiophene-2-carboxylate?
The InChIKey is CILGQZQCMGHSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O2S2/c1-2-22-16(21)15-13(20-17(23)19-12-7-8-12)9-14(24-15)10-3-5-11(18)6-4-10/h3-6,9,12H,2,7-8H2,1H3,(H2,19,20,23).
What are the key properties of ethyl 3-(cyclopropylcarbamothioylamino)-5-(4-fluorophenyl)thiophene-2-carboxylate?
ethyl 3-(cyclopropylcarbamothioylamino)-5-(4-fluorophenyl)thiophene-2-carboxylate has a molecular weight of 364.47 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(cyclopropylcarbamothioylamino)-5-(4-fluorophenyl)thiophene-2-carboxylate is sourced from PubChem (CID 8767583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).