ethyl 5-amino-4-cyano-3-[[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]thiophene-2-carboxylate

C23H16F2N4O3S2 — CID 16532160

IUPACethyl 5-amino-4-cyano-3-[[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F
InChIInChI=1S/C23H16F2N4O3S2/c1-2-32-22(31)19-15(14(10-26)20(27)34-19)11-33-23-28-17-6-4-3-5-13(17)21(30)29(23)18-8-7-12(24)9-16(18)25/h3-9H,2,11,27H2,1H3
InChIKeyWNGVBOWLKDCASA-UHFFFAOYSA-N
MW498.54 g/mol
LogP4.65
Rot. Bonds6

About ethyl 5-amino-4-cyano-3-[[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]thiophene-2-carboxylate

ethyl 5-amino-4-cyano-3-[[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]thiophene-2-carboxylate (PubChem CID 16532160) has the molecular formula C23H16F2N4O3S2 and a molecular weight of 498.54 g/mol. Its IUPAC name is ethyl 5-amino-4-cyano-3-[[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-4-cyano-3-[[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]thiophene-2-carboxylate
PubChem CID16532160
Molecular FormulaC23H16F2N4O3S2
Molecular Weight498.54 g/mol
Exact Mass498.06
IUPAC Nameethyl 5-amino-4-cyano-3-[[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F
InChIInChI=1S/C23H16F2N4O3S2/c1-2-32-22(31)19-15(14(10-26)20(27)34-19)11-33-23-28-17-6-4-3-5-13(17)21(30)29(23)18-8-7-12(24)9-16(18)25/h3-9H,2,11,27H2,1H3
InChIKeyWNGVBOWLKDCASA-UHFFFAOYSA-N
XLogP4.65
TPSA111.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.54
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

2-[(4-aminoquinazolin-2-yl)methylsulfanyl]-3-(2,4-difluorophenyl)quinazolin-4-one
CID 27914582
2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-3-(2,4-difluorophenyl)quinazolin-4-one
CID 3631266
ethyl 5-amino-4-cyano-3-[(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]thiophene-2-carboxylate
CID 46661407
ethyl 5-amino-4-cyano-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2-carboxylate
CID 7895521
3-(2,4-difluorophenyl)-2-(3,3-dimethyl-2-oxobutyl)sulfanylquinazolin-4-one
CID 2365295
ethyl 5-amino-4-cyano-3-(naphthalen-2-ylsulfanylmethyl)thiophene-2-carboxylate
CID 7402900
3-(2,4-difluorophenyl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 32698535
2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3,5-dimethylphenyl)acetamide
CID 16532181
N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2080836
ethyl 5-amino-4-cyano-3-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2-carboxylate
CID 16507053
N-benzyl-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
CID 2586169
2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide
CID 2352794

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-4-cyano-3-[[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]thiophene-2-carboxylate?
The IUPAC name of ethyl 5-amino-4-cyano-3-[[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]thiophene-2-carboxylate (CID 16532160) is ethyl 5-amino-4-cyano-3-[[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-amino-4-cyano-3-[[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-amino-4-cyano-3-[[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]thiophene-2-carboxylate is CCOC(=O)c1sc(N)c(C#N)c1CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F.
What is the InChIKey of ethyl 5-amino-4-cyano-3-[[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]thiophene-2-carboxylate?
The InChIKey is WNGVBOWLKDCASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F2N4O3S2/c1-2-32-22(31)19-15(14(10-26)20(27)34-19)11-33-23-28-17-6-4-3-5-13(17)21(30)29(23)18-8-7-12(24)9-16(18)25/h3-9H,2,11,27H2,1H3.
What are the key properties of ethyl 5-amino-4-cyano-3-[[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]thiophene-2-carboxylate?
ethyl 5-amino-4-cyano-3-[[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]thiophene-2-carboxylate has a molecular weight of 498.54 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-4-cyano-3-[[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]thiophene-2-carboxylate is sourced from PubChem (CID 16532160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).