(3S)-3-[(5-methyl-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]azepan-2-one

C17H19N3O2S — CID 136675126

IUPAC(3S)-3-[(5-methyl-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]azepan-2-one
SMILESCc1c(-c2ccccc2)nc(S[C@H]2CCCCNC2=O)[nH]c1=O
InChIInChI=1S/C17H19N3O2S/c1-11-14(12-7-3-2-4-8-12)19-17(20-15(11)21)23-13-9-5-6-10-18-16(13)22/h2-4,7-8,13H,5-6,9-10H2,1H3,(H,18,22)(H,19,20,21)/t13-/m0/s1
InChIKeyKEJZYPHGHFDSSD-ZDUSSCGKSA-N
MW329.43 g/mol
LogP2.51
Rot. Bonds3

About (3S)-3-[(5-methyl-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]azepan-2-one

(3S)-3-[(5-methyl-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]azepan-2-one (PubChem CID 136675126) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is (3S)-3-[(5-methyl-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]azepan-2-one.

Molecular Properties

Compound Name(3S)-3-[(5-methyl-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]azepan-2-one
PubChem CID136675126
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC Name(3S)-3-[(5-methyl-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]azepan-2-one
SMILESCc1c(-c2ccccc2)nc(S[C@H]2CCCCNC2=O)[nH]c1=O
InChIInChI=1S/C17H19N3O2S/c1-11-14(12-7-3-2-4-8-12)19-17(20-15(11)21)23-13-9-5-6-10-18-16(13)22/h2-4,7-8,13H,5-6,9-10H2,1H3,(H,18,22)(H,19,20,21)/t13-/m0/s1
InChIKeyKEJZYPHGHFDSSD-ZDUSSCGKSA-N
XLogP2.51
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-3-[(5-methyl-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]azepan-2-one with MolForge

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Related Compounds

5-methyl-2-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]sulfanyl-4-phenyl-1H-pyrimidin-6-one
CID 136675127
3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]azepan-2-one
CID 51304237
(3R)-3-(2,4-dimethyl-5-phenylimidazo[1,5-b]pyridazin-7-yl)sulfanylazepan-2-one
CID 30103875
3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]azepan-2-one
CID 17461847
5-methyl-4-phenyl-2-pyrrolidin-2-yl-1H-pyrimidin-6-one
CID 136764448
3-(2-methylfuran-3-yl)sulfanylazepan-2-one
CID 86799316
3-(1H-1,2,4-triazol-5-ylsulfanyl)azepan-2-one
CID 43050818
5-methyl-2-[(2R)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl]sulfanyl-4-phenyl-1H-pyrimidin-6-one
CID 136826351
3-(2,3-dimethylphenyl)-2-(2-oxoazepan-3-yl)sulfanylquinazolin-4-one
CID 46683972
2-cyclohexylsulfanyl-5-methyl-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one
CID 135439578
3-(4-amino-6-methylpyrimidin-2-yl)sulfanylazepan-2-one
CID 42887118
3-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one
CID 51319975

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(5-methyl-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]azepan-2-one?
The IUPAC name of (3S)-3-[(5-methyl-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]azepan-2-one (CID 136675126) is (3S)-3-[(5-methyl-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]azepan-2-one.
What is the SMILES notation for (3S)-3-[(5-methyl-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]azepan-2-one?
The canonical SMILES for (3S)-3-[(5-methyl-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]azepan-2-one is Cc1c(-c2ccccc2)nc(S[C@H]2CCCCNC2=O)[nH]c1=O.
What is the InChIKey of (3S)-3-[(5-methyl-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]azepan-2-one?
The InChIKey is KEJZYPHGHFDSSD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H19N3O2S/c1-11-14(12-7-3-2-4-8-12)19-17(20-15(11)21)23-13-9-5-6-10-18-16(13)22/h2-4,7-8,13H,5-6,9-10H2,1H3,(H,18,22)(H,19,20,21)/t13-/m0/s1.
What are the key properties of (3S)-3-[(5-methyl-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]azepan-2-one?
(3S)-3-[(5-methyl-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]azepan-2-one has a molecular weight of 329.43 g/mol, XLogP of 2.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(5-methyl-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]azepan-2-one is sourced from PubChem (CID 136675126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).