N-(4-chlorophenyl)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide

C20H15ClN4O2S — CID 135411089

IUPACN-(4-chlorophenyl)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
SMILESCC(Sc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C20H15ClN4O2S/c1-12(18(26)23-15-9-7-14(21)8-10-15)28-20-24-17(13-5-3-2-4-6-13)16(11-22)19(27)25-20/h2-10,12H,1H3,(H,23,26)(H,24,25,27)
InChIKeyDGNRVGPZXZKQQS-UHFFFAOYSA-N
MW410.89 g/mol
LogP4.08
Rot. Bonds5

About N-(4-chlorophenyl)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide

N-(4-chlorophenyl)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide (PubChem CID 135411089) has the molecular formula C20H15ClN4O2S and a molecular weight of 410.89 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
PubChem CID135411089
Molecular FormulaC20H15ClN4O2S
Molecular Weight410.89 g/mol
Exact Mass410.06
IUPAC NameN-(4-chlorophenyl)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
SMILESCC(Sc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C20H15ClN4O2S/c1-12(18(26)23-15-9-7-14(21)8-10-15)28-20-24-17(13-5-3-2-4-6-13)16(11-22)19(27)25-20/h2-10,12H,1H3,(H,23,26)(H,24,25,27)
InChIKeyDGNRVGPZXZKQQS-UHFFFAOYSA-N
XLogP4.08
TPSA98.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.89
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide?
The IUPAC name of N-(4-chlorophenyl)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide (CID 135411089) is N-(4-chlorophenyl)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide is CC(Sc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of N-(4-chlorophenyl)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide?
The InChIKey is DGNRVGPZXZKQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN4O2S/c1-12(18(26)23-15-9-7-14(21)8-10-15)28-20-24-17(13-5-3-2-4-6-13)16(11-22)19(27)25-20/h2-10,12H,1H3,(H,23,26)(H,24,25,27).
What are the key properties of N-(4-chlorophenyl)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide?
N-(4-chlorophenyl)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide has a molecular weight of 410.89 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 135411089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).