ethyl 2-[(2-ethylpiperidine-1-carbothioyl)amino]-5-phenylthiophene-3-carboxylate

C21H26N2O2S2 — CID 3279090

IUPACethyl 2-[(2-ethylpiperidine-1-carbothioyl)amino]-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)N1CCCCC1CC
InChIInChI=1S/C21H26N2O2S2/c1-3-16-12-8-9-13-23(16)21(26)22-19-17(20(24)25-4-2)14-18(27-19)15-10-6-5-7-11-15/h5-7,10-11,14,16H,3-4,8-9,12-13H2,1-2H3,(H,22,26)
InChIKeyZZTCLWKMBCPKHH-UHFFFAOYSA-N
MW402.59 g/mol
LogP5.55
Rot. Bonds5

About ethyl 2-[(2-ethylpiperidine-1-carbothioyl)amino]-5-phenylthiophene-3-carboxylate

ethyl 2-[(2-ethylpiperidine-1-carbothioyl)amino]-5-phenylthiophene-3-carboxylate (PubChem CID 3279090) has the molecular formula C21H26N2O2S2 and a molecular weight of 402.59 g/mol. Its IUPAC name is ethyl 2-[(2-ethylpiperidine-1-carbothioyl)amino]-5-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2-ethylpiperidine-1-carbothioyl)amino]-5-phenylthiophene-3-carboxylate
PubChem CID3279090
Molecular FormulaC21H26N2O2S2
Molecular Weight402.59 g/mol
Exact Mass402.14
IUPAC Nameethyl 2-[(2-ethylpiperidine-1-carbothioyl)amino]-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)N1CCCCC1CC
InChIInChI=1S/C21H26N2O2S2/c1-3-16-12-8-9-13-23(16)21(26)22-19-17(20(24)25-4-2)14-18(27-19)15-10-6-5-7-11-15/h5-7,10-11,14,16H,3-4,8-9,12-13H2,1-2H3,(H,22,26)
InChIKeyZZTCLWKMBCPKHH-UHFFFAOYSA-N
XLogP5.55
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.59
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(cyclopentanecarbonylamino)-5-phenylthiophene-3-carboxylate
CID 841453
ethyl 2-[[(3R)-3-methylpiperidine-1-carbothioyl]amino]-5-phenylthiophene-3-carboxylate
CID 40575843
ethyl 2-[[4-(3-chlorophenyl)piperazine-1-carbothioyl]amino]-5-phenylthiophene-3-carboxylate
CID 19654623
ethyl 5-phenyl-2-[(1-pyrimidin-2-ylpiperidine-4-carbonyl)amino]thiophene-3-carboxylate
CID 78884328
ethyl 2-[di(butan-2-yl)carbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 19653523
ethyl 2-(butanoylamino)-5-phenylthiophene-3-carboxylate
CID 949199
tert-butyl 3-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 171651463
methyl 2-[[(2R,6R)-2,6-dimethylpiperidine-1-carbothioyl]amino]-5-phenylthiophene-3-carboxylate
CID 40595730
(1R,2R,3R,4R)-3-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 100702878
ethyl 2-[2-[3-(hydroxymethyl)piperidin-1-yl]propanoylamino]-5-phenylthiophene-3-carboxylate
CID 112768859
ethyl 2-[(2-fluorophenyl)carbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 8730858
3-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)carbamothioylamino]-4-methylbenzoic acid
CID 19648999

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-ethylpiperidine-1-carbothioyl)amino]-5-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(2-ethylpiperidine-1-carbothioyl)amino]-5-phenylthiophene-3-carboxylate (CID 3279090) is ethyl 2-[(2-ethylpiperidine-1-carbothioyl)amino]-5-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(2-ethylpiperidine-1-carbothioyl)amino]-5-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(2-ethylpiperidine-1-carbothioyl)amino]-5-phenylthiophene-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)N1CCCCC1CC.
What is the InChIKey of ethyl 2-[(2-ethylpiperidine-1-carbothioyl)amino]-5-phenylthiophene-3-carboxylate?
The InChIKey is ZZTCLWKMBCPKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2S2/c1-3-16-12-8-9-13-23(16)21(26)22-19-17(20(24)25-4-2)14-18(27-19)15-10-6-5-7-11-15/h5-7,10-11,14,16H,3-4,8-9,12-13H2,1-2H3,(H,22,26).
What are the key properties of ethyl 2-[(2-ethylpiperidine-1-carbothioyl)amino]-5-phenylthiophene-3-carboxylate?
ethyl 2-[(2-ethylpiperidine-1-carbothioyl)amino]-5-phenylthiophene-3-carboxylate has a molecular weight of 402.59 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-ethylpiperidine-1-carbothioyl)amino]-5-phenylthiophene-3-carboxylate is sourced from PubChem (CID 3279090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).