ethyl 4-(2-chlorophenyl)-2-[[2-(5-cyano-3-cyclopropyl-2,6-dioxopyrimidin-1-yl)acetyl]amino]thiophene-3-carboxylate

C23H19ClN4O5S — CID 38670882

IUPACethyl 4-(2-chlorophenyl)-2-[[2-(5-cyano-3-cyclopropyl-2,6-dioxopyrimidin-1-yl)acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)Cn1c(=O)c(C#N)cn(C2CC2)c1=O
InChIInChI=1S/C23H19ClN4O5S/c1-2-33-22(31)19-16(15-5-3-4-6-17(15)24)12-34-20(19)26-18(29)11-28-21(30)13(9-25)10-27(23(28)32)14-7-8-14/h3-6,10,12,14H,2,7-8,11H2,1H3,(H,26,29)
InChIKeyHOEVADBIKRTLIQ-UHFFFAOYSA-N
MW498.95 g/mol
LogP3.41
Rot. Bonds7

About ethyl 4-(2-chlorophenyl)-2-[[2-(5-cyano-3-cyclopropyl-2,6-dioxopyrimidin-1-yl)acetyl]amino]thiophene-3-carboxylate

ethyl 4-(2-chlorophenyl)-2-[[2-(5-cyano-3-cyclopropyl-2,6-dioxopyrimidin-1-yl)acetyl]amino]thiophene-3-carboxylate (PubChem CID 38670882) has the molecular formula C23H19ClN4O5S and a molecular weight of 498.95 g/mol. Its IUPAC name is ethyl 4-(2-chlorophenyl)-2-[[2-(5-cyano-3-cyclopropyl-2,6-dioxopyrimidin-1-yl)acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-chlorophenyl)-2-[[2-(5-cyano-3-cyclopropyl-2,6-dioxopyrimidin-1-yl)acetyl]amino]thiophene-3-carboxylate
PubChem CID38670882
Molecular FormulaC23H19ClN4O5S
Molecular Weight498.95 g/mol
Exact Mass498.08
IUPAC Nameethyl 4-(2-chlorophenyl)-2-[[2-(5-cyano-3-cyclopropyl-2,6-dioxopyrimidin-1-yl)acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)Cn1c(=O)c(C#N)cn(C2CC2)c1=O
InChIInChI=1S/C23H19ClN4O5S/c1-2-33-22(31)19-16(15-5-3-4-6-17(15)24)12-34-20(19)26-18(29)11-28-21(30)13(9-25)10-27(23(28)32)14-7-8-14/h3-6,10,12,14H,2,7-8,11H2,1H3,(H,26,29)
InChIKeyHOEVADBIKRTLIQ-UHFFFAOYSA-N
XLogP3.41
TPSA123.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.95
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

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CID 2354399
N-(2-chloro-4,6-dimethylphenyl)-2-(5-cyano-3-cyclopropyl-2,6-dioxopyrimidin-1-yl)acetamide
CID 38671249
[2-[[4-(2-chlorophenyl)-3-ethoxycarbonylthiophen-2-yl]amino]-2-oxoethyl] furan-3-carboxylate
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CID 18231326
ethyl 4-(2-chlorophenyl)-2-[[2-(2-hydroxy-2-phenylacetyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 23761318
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CID 56524891
ethyl 2-[[2-(azepan-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 2132970
[2-[[4-(2-chlorophenyl)-3-ethoxycarbonylthiophen-2-yl]amino]-2-oxoethyl] quinoxaline-2-carboxylate
CID 30031853
methyl 4-(2-chlorophenyl)-2-[[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 24572125
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-chlorophenyl)-2-[[2-(5-cyano-3-cyclopropyl-2,6-dioxopyrimidin-1-yl)acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-(2-chlorophenyl)-2-[[2-(5-cyano-3-cyclopropyl-2,6-dioxopyrimidin-1-yl)acetyl]amino]thiophene-3-carboxylate (CID 38670882) is ethyl 4-(2-chlorophenyl)-2-[[2-(5-cyano-3-cyclopropyl-2,6-dioxopyrimidin-1-yl)acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(2-chlorophenyl)-2-[[2-(5-cyano-3-cyclopropyl-2,6-dioxopyrimidin-1-yl)acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(2-chlorophenyl)-2-[[2-(5-cyano-3-cyclopropyl-2,6-dioxopyrimidin-1-yl)acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)Cn1c(=O)c(C#N)cn(C2CC2)c1=O.
What is the InChIKey of ethyl 4-(2-chlorophenyl)-2-[[2-(5-cyano-3-cyclopropyl-2,6-dioxopyrimidin-1-yl)acetyl]amino]thiophene-3-carboxylate?
The InChIKey is HOEVADBIKRTLIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O5S/c1-2-33-22(31)19-16(15-5-3-4-6-17(15)24)12-34-20(19)26-18(29)11-28-21(30)13(9-25)10-27(23(28)32)14-7-8-14/h3-6,10,12,14H,2,7-8,11H2,1H3,(H,26,29).
What are the key properties of ethyl 4-(2-chlorophenyl)-2-[[2-(5-cyano-3-cyclopropyl-2,6-dioxopyrimidin-1-yl)acetyl]amino]thiophene-3-carboxylate?
ethyl 4-(2-chlorophenyl)-2-[[2-(5-cyano-3-cyclopropyl-2,6-dioxopyrimidin-1-yl)acetyl]amino]thiophene-3-carboxylate has a molecular weight of 498.95 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-chlorophenyl)-2-[[2-(5-cyano-3-cyclopropyl-2,6-dioxopyrimidin-1-yl)acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 38670882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).