ethyl 5-amino-3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]-4-cyanothiophene-2-carboxylate

C15H12ClFN2O2S2 — CID 8680590

IUPACethyl 5-amino-3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]-4-cyanothiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1CSc1ccc(F)c(Cl)c1
InChIInChI=1S/C15H12ClFN2O2S2/c1-2-21-15(20)13-10(9(6-18)14(19)23-13)7-22-8-3-4-12(17)11(16)5-8/h3-5H,2,7,19H2,1H3
InChIKeyILKTYUAHJVBIGD-UHFFFAOYSA-N
MW370.86 g/mol
LogP4.46
Rot. Bonds5

About ethyl 5-amino-3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]-4-cyanothiophene-2-carboxylate

ethyl 5-amino-3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]-4-cyanothiophene-2-carboxylate (PubChem CID 8680590) has the molecular formula C15H12ClFN2O2S2 and a molecular weight of 370.86 g/mol. Its IUPAC name is ethyl 5-amino-3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]-4-cyanothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]-4-cyanothiophene-2-carboxylate
PubChem CID8680590
Molecular FormulaC15H12ClFN2O2S2
Molecular Weight370.86 g/mol
Exact Mass370.00
IUPAC Nameethyl 5-amino-3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]-4-cyanothiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1CSc1ccc(F)c(Cl)c1
InChIInChI=1S/C15H12ClFN2O2S2/c1-2-21-15(20)13-10(9(6-18)14(19)23-13)7-22-8-3-4-12(17)11(16)5-8/h3-5H,2,7,19H2,1H3
InChIKeyILKTYUAHJVBIGD-UHFFFAOYSA-N
XLogP4.46
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.86
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-amino-4-cyano-3-(naphthalen-2-ylsulfanylmethyl)thiophene-2-carboxylate
CID 7402900
dimethyl 5-amino-3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]thiophene-2,4-dicarboxylate
CID 16572344
ethyl 5-amino-4-cyano-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)thiophene-2-carboxylate
CID 7976629
(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium
CID 9375785
(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium
CID 9375780
ethyl 5-amino-3-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]-4-cyanothiophene-2-carboxylate
CID 7624548
ethyl 5-amino-4-cyano-3-[[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]methyl]thiophene-2-carboxylate
CID 9375786
ethyl 5-amino-3-[[2-(4-chlorophenoxy)acetyl]oxymethyl]-4-cyanothiophene-2-carboxylate
CID 8579465
ethyl 5-amino-4-cyano-3-[(3,5-difluorobenzoyl)oxymethyl]thiophene-2-carboxylate
CID 2570653
ethyl 5-amino-4-cyano-3-[(4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2-carboxylate
CID 8988184
ethyl 5-amino-4-cyano-3-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2-carboxylate
CID 16507053
ethyl 5-amino-4-cyano-3-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2-carboxylate
CID 16603375

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]-4-cyanothiophene-2-carboxylate?
The IUPAC name of ethyl 5-amino-3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]-4-cyanothiophene-2-carboxylate (CID 8680590) is ethyl 5-amino-3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]-4-cyanothiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-amino-3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]-4-cyanothiophene-2-carboxylate?
The canonical SMILES for ethyl 5-amino-3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]-4-cyanothiophene-2-carboxylate is CCOC(=O)c1sc(N)c(C#N)c1CSc1ccc(F)c(Cl)c1.
What is the InChIKey of ethyl 5-amino-3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]-4-cyanothiophene-2-carboxylate?
The InChIKey is ILKTYUAHJVBIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN2O2S2/c1-2-21-15(20)13-10(9(6-18)14(19)23-13)7-22-8-3-4-12(17)11(16)5-8/h3-5H,2,7,19H2,1H3.
What are the key properties of ethyl 5-amino-3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]-4-cyanothiophene-2-carboxylate?
ethyl 5-amino-3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]-4-cyanothiophene-2-carboxylate has a molecular weight of 370.86 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]-4-cyanothiophene-2-carboxylate is sourced from PubChem (CID 8680590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).