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

C17H18ClN3O3S — CID 135595009

IUPACN-(3-chloro-4-methoxyphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]propanamide
SMILESCOc1ccc(NC(=O)C(C)Sc2nc3c(c(=O)[nH]2)CCC3)cc1Cl
InChIInChI=1S/C17H18ClN3O3S/c1-9(15(22)19-10-6-7-14(24-2)12(18)8-10)25-17-20-13-5-3-4-11(13)16(23)21-17/h6-9H,3-5H2,1-2H3,(H,19,22)(H,20,21,23)
InChIKeyBAJRYFLAGNDEQY-UHFFFAOYSA-N
MW379.87 g/mol
LogP3.04
Rot. Bonds5

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

N-(3-chloro-4-methoxyphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]propanamide (PubChem CID 135595009) has the molecular formula C17H18ClN3O3S and a molecular weight of 379.87 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]propanamide
PubChem CID135595009
Molecular FormulaC17H18ClN3O3S
Molecular Weight379.87 g/mol
Exact Mass379.08
IUPAC NameN-(3-chloro-4-methoxyphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]propanamide
SMILESCOc1ccc(NC(=O)C(C)Sc2nc3c(c(=O)[nH]2)CCC3)cc1Cl
InChIInChI=1S/C17H18ClN3O3S/c1-9(15(22)19-10-6-7-14(24-2)12(18)8-10)25-17-20-13-5-3-4-11(13)16(23)21-17/h6-9H,3-5H2,1-2H3,(H,19,22)(H,20,21,23)
InChIKeyBAJRYFLAGNDEQY-UHFFFAOYSA-N
XLogP3.04
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.87
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chloro-4-methylphenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propanamide
CID 135546866
N-(3-methoxyphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]propanamide
CID 136684166
(2S)-N-(3,5-dichlorophenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]propanamide
CID 135552323
(2S)-N-(3-chlorophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propanamide
CID 135763813
(2R)-N-(4-ethoxyphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]propanamide
CID 135888751
N-(2-methoxy-5-nitrophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propanamide
CID 136685390
N-(2-chlorophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propanamide
CID 135590126
(2R)-N-(3-chloro-4-methoxyphenyl)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 136902250
N-(3-chloro-4-methoxyphenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 44640015
N-(3-chloro-4-methylphenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]butanamide
CID 136685408
N-(2,5-dimethylphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]propanamide
CID 135595014
2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chloro-4-methoxyphenyl)propanamide
CID 136685167

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]propanamide?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]propanamide (CID 135595009) is N-(3-chloro-4-methoxyphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]propanamide.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]propanamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]propanamide is COc1ccc(NC(=O)C(C)Sc2nc3c(c(=O)[nH]2)CCC3)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]propanamide?
The InChIKey is BAJRYFLAGNDEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O3S/c1-9(15(22)19-10-6-7-14(24-2)12(18)8-10)25-17-20-13-5-3-4-11(13)16(23)21-17/h6-9H,3-5H2,1-2H3,(H,19,22)(H,20,21,23).
What are the key properties of N-(3-chloro-4-methoxyphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]propanamide?
N-(3-chloro-4-methoxyphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]propanamide has a molecular weight of 379.87 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 135595009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).