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

C17H19N3O3S — CID 136684166

IUPACN-(3-methoxyphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]propanamide
SMILESCOc1cccc(NC(=O)C(C)Sc2nc3c(c(=O)[nH]2)CCC3)c1
InChIInChI=1S/C17H19N3O3S/c1-10(15(21)18-11-5-3-6-12(9-11)23-2)24-17-19-14-8-4-7-13(14)16(22)20-17/h3,5-6,9-10H,4,7-8H2,1-2H3,(H,18,21)(H,19,20,22)
InChIKeyWQEJGEQOIOHSEF-UHFFFAOYSA-N
MW345.42 g/mol
LogP2.39
Rot. Bonds5

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

N-(3-methoxyphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]propanamide (PubChem CID 136684166) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]propanamide
PubChem CID136684166
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC NameN-(3-methoxyphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]propanamide
SMILESCOc1cccc(NC(=O)C(C)Sc2nc3c(c(=O)[nH]2)CCC3)c1
InChIInChI=1S/C17H19N3O3S/c1-10(15(21)18-11-5-3-6-12(9-11)23-2)24-17-19-14-8-4-7-13(14)16(22)20-17/h3,5-6,9-10H,4,7-8H2,1-2H3,(H,18,21)(H,19,20,22)
InChIKeyWQEJGEQOIOHSEF-UHFFFAOYSA-N
XLogP2.39
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(3-methoxyphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]propanamide with MolForge

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Related Compounds

N-(3-methoxyphenyl)-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 136683993
(2S)-N-(3-chlorophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propanamide
CID 135763813
N-(3-chloro-4-methoxyphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]propanamide
CID 135595009
(2S)-N-(3,5-dichlorophenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]propanamide
CID 135552323
(2R)-N-(4-ethoxyphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]propanamide
CID 135888751
(2S)-N-(4-ethoxyphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]propanamide
CID 135888752
N-(2,6-difluorophenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]propanamide
CID 136684112
N-(3-chloro-4-methylphenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propanamide
CID 135546866
2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methoxyphenyl)propanamide
CID 136684584
N-(2,5-dimethylphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]propanamide
CID 135595014
(2R)-N-(2,4-dimethylphenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propanamide
CID 135888776
N-(2-chlorophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propanamide
CID 135590126

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]propanamide?
The IUPAC name of N-(3-methoxyphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]propanamide (CID 136684166) is N-(3-methoxyphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]propanamide.
What is the SMILES notation for N-(3-methoxyphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]propanamide?
The canonical SMILES for N-(3-methoxyphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]propanamide is COc1cccc(NC(=O)C(C)Sc2nc3c(c(=O)[nH]2)CCC3)c1.
What is the InChIKey of N-(3-methoxyphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]propanamide?
The InChIKey is WQEJGEQOIOHSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S/c1-10(15(21)18-11-5-3-6-12(9-11)23-2)24-17-19-14-8-4-7-13(14)16(22)20-17/h3,5-6,9-10H,4,7-8H2,1-2H3,(H,18,21)(H,19,20,22).
What are the key properties of N-(3-methoxyphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]propanamide?
N-(3-methoxyphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]propanamide has a molecular weight of 345.42 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 136684166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).