2-[[2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxamide

C20H17N5O3S2 — CID 135996154

IUPAC2-[[2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxamide
SMILESCCc1nc(SCC(=O)Nc2sc(-c3ccccc3)cc2C(N)=O)[nH]c(=O)c1C#N
InChIInChI=1S/C20H17N5O3S2/c1-2-14-13(9-21)18(28)25-20(23-14)29-10-16(26)24-19-12(17(22)27)8-15(30-19)11-6-4-3-5-7-11/h3-8H,2,10H2,1H3,(H2,22,27)(H,24,26)(H,23,25,28)
InChIKeyGJZDSGTWJUHYHN-UHFFFAOYSA-N
MW439.52 g/mol
LogP2.76
Rot. Bonds7

About 2-[[2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxamide

2-[[2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxamide (PubChem CID 135996154) has the molecular formula C20H17N5O3S2 and a molecular weight of 439.52 g/mol. Its IUPAC name is 2-[[2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxamide
PubChem CID135996154
Molecular FormulaC20H17N5O3S2
Molecular Weight439.52 g/mol
Exact Mass439.08
IUPAC Name2-[[2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxamide
SMILESCCc1nc(SCC(=O)Nc2sc(-c3ccccc3)cc2C(N)=O)[nH]c(=O)c1C#N
InChIInChI=1S/C20H17N5O3S2/c1-2-14-13(9-21)18(28)25-20(23-14)29-10-16(26)24-19-12(17(22)27)8-15(30-19)11-6-4-3-5-7-11/h3-8H,2,10H2,1H3,(H2,22,27)(H,24,26)(H,23,25,28)
InChIKeyGJZDSGTWJUHYHN-UHFFFAOYSA-N
XLogP2.76
TPSA141.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-5-phenylthiophene-3-carboxamide
CID 16857900
2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 135620228
5-phenyl-2-[(2-sulfanylacetyl)amino]thiophene-3-carboxamide
CID 87897926
N-(2-chlorophenyl)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135552446
2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 135455188
ethyl 2-[[2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 135443196
2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenyl-4H-pyrazol-1-ium-4-yl)acetamide
CID 135972504
2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(5-methyl-4-oxo-1,3-thiazol-2-yl)acetamide
CID 135541339
2-(3-phenothiazin-10-ylpropanoylamino)-5-phenylthiophene-3-carboxamide
CID 2446842
2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-ethyl-N-(3-methylphenyl)acetamide
CID 135552714
2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 135443907
2-[[2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzamide
CID 135996140

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxamide?
The IUPAC name of 2-[[2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxamide (CID 135996154) is 2-[[2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxamide.
What is the SMILES notation for 2-[[2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxamide?
The canonical SMILES for 2-[[2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxamide is CCc1nc(SCC(=O)Nc2sc(-c3ccccc3)cc2C(N)=O)[nH]c(=O)c1C#N.
What is the InChIKey of 2-[[2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxamide?
The InChIKey is GJZDSGTWJUHYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O3S2/c1-2-14-13(9-21)18(28)25-20(23-14)29-10-16(26)24-19-12(17(22)27)8-15(30-19)11-6-4-3-5-7-11/h3-8H,2,10H2,1H3,(H2,22,27)(H,24,26)(H,23,25,28).
What are the key properties of 2-[[2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxamide?
2-[[2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxamide has a molecular weight of 439.52 g/mol, XLogP of 2.76, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxamide is sourced from PubChem (CID 135996154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).