ethyl 5-amino-4-cyano-3-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]thiophene-2-carboxylate

C18H15N3O2S3 — CID 2553315

IUPACethyl 5-amino-4-cyano-3-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1CSc1nc(-c2ccccc2)cs1
InChIInChI=1S/C18H15N3O2S3/c1-2-23-17(22)15-13(12(8-19)16(20)26-15)9-24-18-21-14(10-25-18)11-6-4-3-5-7-11/h3-7,10H,2,9,20H2,1H3
InChIKeyRQKRXKKFKRYMTH-UHFFFAOYSA-N
MW401.54 g/mol
LogP4.79
Rot. Bonds6

About ethyl 5-amino-4-cyano-3-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]thiophene-2-carboxylate

ethyl 5-amino-4-cyano-3-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]thiophene-2-carboxylate (PubChem CID 2553315) has the molecular formula C18H15N3O2S3 and a molecular weight of 401.54 g/mol. Its IUPAC name is ethyl 5-amino-4-cyano-3-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-4-cyano-3-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]thiophene-2-carboxylate
PubChem CID2553315
Molecular FormulaC18H15N3O2S3
Molecular Weight401.54 g/mol
Exact Mass401.03
IUPAC Nameethyl 5-amino-4-cyano-3-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1CSc1nc(-c2ccccc2)cs1
InChIInChI=1S/C18H15N3O2S3/c1-2-23-17(22)15-13(12(8-19)16(20)26-15)9-24-18-21-14(10-25-18)11-6-4-3-5-7-11/h3-7,10H,2,9,20H2,1H3
InChIKeyRQKRXKKFKRYMTH-UHFFFAOYSA-N
XLogP4.79
TPSA89.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.54
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 5-amino-4-cyano-3-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]thiophene-2-carboxylate with MolForge

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Related Compounds

Ethyl 4-cyano-5-({[(3-cyano-4,6-dimethylpyridin-2-yl)sulfanyl]acetyl}amino)-3-methylthiophene-2-carboxylate
CID 1772736
(2-Phenyl-1,3-thiazol-4-yl)methyl 3-methylthiophene-2-carboxylate
CID 2997521
Ethyl 4-cyano-5-[[2-[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)pyridin-2-yl]sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate
CID 1581080
2-tert-butyl 4-ethyl 5-({(Z)-2-cyano-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethenyl}amino)-3-methylthiophene-2,4-dicarboxylate
CID 1986128
diethyl 5-({(Z)-2-cyano-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethenyl}amino)-3-methylthiophene-2,4-dicarboxylate
CID 1990569
(Z)-4-ethyl 2-methyl 5-((2-cyano-2-(4-(4-fluorophenyl)thiazol-2-yl)vinyl)amino)-3-methylthiophene-2,4-dicarboxylate
CID 5619048
Ethyl 4-cyano-5-[({[3-cyano-4-(4-fluorophenyl)-6-(2-thienyl)-2-pyridinyl]sulfanyl}acetyl)amino]-3-methyl-2-thiophenecarboxylate
CID 1552487
Ethyl 4-cyano-5-[[2-[3-cyano-6-phenyl-4-(trifluoromethyl)pyridin-2-yl]sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate
CID 1773499
methyl 5-acetyl-2-({(Z)-2-cyano-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethenyl}amino)-4-methylthiophene-3-carboxylate
CID 1831744
(Z)-ethyl 2-((2-cyano-2-(4-(4-fluorophenyl)thiazol-2-yl)vinyl)amino)-4,5-dimethylthiophene-3-carboxylate
CID 1891922
(Z)-4-ethyl 2-(2-methoxyethyl) 5-((2-cyano-2-(4-(4-fluorophenyl)thiazol-2-yl)vinyl)amino)-3-methylthiophene-2,4-dicarboxylate
CID 1989168
ethyl 5-acetyl-2-({(Z)-2-cyano-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethenyl}amino)-4-methylthiophene-3-carboxylate
CID 1991917

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-4-cyano-3-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]thiophene-2-carboxylate?
The IUPAC name of ethyl 5-amino-4-cyano-3-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]thiophene-2-carboxylate (CID 2553315) is ethyl 5-amino-4-cyano-3-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-amino-4-cyano-3-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-amino-4-cyano-3-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]thiophene-2-carboxylate is CCOC(=O)c1sc(N)c(C#N)c1CSc1nc(-c2ccccc2)cs1.
What is the InChIKey of ethyl 5-amino-4-cyano-3-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]thiophene-2-carboxylate?
The InChIKey is RQKRXKKFKRYMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O2S3/c1-2-23-17(22)15-13(12(8-19)16(20)26-15)9-24-18-21-14(10-25-18)11-6-4-3-5-7-11/h3-7,10H,2,9,20H2,1H3.
What are the key properties of ethyl 5-amino-4-cyano-3-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]thiophene-2-carboxylate?
ethyl 5-amino-4-cyano-3-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]thiophene-2-carboxylate has a molecular weight of 401.54 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-4-cyano-3-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]thiophene-2-carboxylate is sourced from PubChem (CID 2553315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).