N-(3-nitrophenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide

C15H14N4O4S — CID 135773925

IUPACN-(3-nitrophenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESO=C(CSc1nc2c(c(=O)[nH]1)CCC2)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H14N4O4S/c20-13(16-9-3-1-4-10(7-9)19(22)23)8-24-15-17-12-6-2-5-11(12)14(21)18-15/h1,3-4,7H,2,5-6,8H2,(H,16,20)(H,17,18,21)
InChIKeySELSAYUQUMZEIS-UHFFFAOYSA-N
MW346.37 g/mol
LogP1.90
Rot. Bonds5

About N-(3-nitrophenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide

N-(3-nitrophenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 135773925) has the molecular formula C15H14N4O4S and a molecular weight of 346.37 g/mol. Its IUPAC name is N-(3-nitrophenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-nitrophenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID135773925
Molecular FormulaC15H14N4O4S
Molecular Weight346.37 g/mol
Exact Mass346.07
IUPAC NameN-(3-nitrophenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESO=C(CSc1nc2c(c(=O)[nH]1)CCC2)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H14N4O4S/c20-13(16-9-3-1-4-10(7-9)19(22)23)8-24-15-17-12-6-2-5-11(12)14(21)18-15/h1,3-4,7H,2,5-6,8H2,(H,16,20)(H,17,18,21)
InChIKeySELSAYUQUMZEIS-UHFFFAOYSA-N
XLogP1.90
TPSA117.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.37
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetyl]amino]benzoic acid
CID 172994488
ethyl 3-[[2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 135888113
N-(4-chlorophenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide
CID 135773906
N-(3,5-dimethylphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide
CID 135595016
N-(3-fluoro-4-methylphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide
CID 135680928
N-(3,5-dimethoxyphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide
CID 135399322
N-(2-chlorophenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide
CID 135693229
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide
CID 708833
N-(2-ethylphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide
CID 135522125
N-(3-nitrophenyl)-2-[[6-oxo-4-(phenylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 136687079
N-(3-chloro-2-methylphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide
CID 135428339
N-(2,5-difluorophenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide
CID 136684184

Frequently Asked Questions

What is the IUPAC name of N-(3-nitrophenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(3-nitrophenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide (CID 135773925) is N-(3-nitrophenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3-nitrophenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3-nitrophenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide is O=C(CSc1nc2c(c(=O)[nH]1)CCC2)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(3-nitrophenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is SELSAYUQUMZEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O4S/c20-13(16-9-3-1-4-10(7-9)19(22)23)8-24-15-17-12-6-2-5-11(12)14(21)18-15/h1,3-4,7H,2,5-6,8H2,(H,16,20)(H,17,18,21).
What are the key properties of N-(3-nitrophenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide?
N-(3-nitrophenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 346.37 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-nitrophenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 135773925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).