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

C18H21N3O3S — CID 135888751

IUPAC(2R)-N-(4-ethoxyphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]propanamide
SMILESCCOc1ccc(NC(=O)[C@@H](C)Sc2nc3c(c(=O)[nH]2)CCC3)cc1
InChIInChI=1S/C18H21N3O3S/c1-3-24-13-9-7-12(8-10-13)19-16(22)11(2)25-18-20-15-6-4-5-14(15)17(23)21-18/h7-11H,3-6H2,1-2H3,(H,19,22)(H,20,21,23)/t11-/m1/s1
InChIKeyQPRMIIHKHPDZSJ-LLVKDONJSA-N
MW359.45 g/mol
LogP2.78
Rot. Bonds6

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

(2R)-N-(4-ethoxyphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]propanamide (PubChem CID 135888751) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is (2R)-N-(4-ethoxyphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-(4-ethoxyphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]propanamide
PubChem CID135888751
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name(2R)-N-(4-ethoxyphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]propanamide
SMILESCCOc1ccc(NC(=O)[C@@H](C)Sc2nc3c(c(=O)[nH]2)CCC3)cc1
InChIInChI=1S/C18H21N3O3S/c1-3-24-13-9-7-12(8-10-13)19-16(22)11(2)25-18-20-15-6-4-5-14(15)17(23)21-18/h7-11H,3-6H2,1-2H3,(H,19,22)(H,20,21,23)/t11-/m1/s1
InChIKeyQPRMIIHKHPDZSJ-LLVKDONJSA-N
XLogP2.78
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

(2S)-N-(4-ethoxyphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]propanamide
CID 135888752
N-(4-ethoxyphenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 135546859
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
N-(3-chloro-4-methoxyphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]propanamide
CID 135595009
ethyl 2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]propanoate
CID 136684143
N-(3-chloro-4-methylphenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propanamide
CID 135546866
N-(2,6-difluorophenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]propanamide
CID 136684112
(2R)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-ethoxyphenyl)propanamide
CID 762694
(2S)-N-(3-chlorophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propanamide
CID 135763813
N-(2,5-dimethylphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]propanamide
CID 135595014
N-(4-fluorophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]butanamide
CID 136685361

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4-ethoxyphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]propanamide?
The IUPAC name of (2R)-N-(4-ethoxyphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]propanamide (CID 135888751) is (2R)-N-(4-ethoxyphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-(4-ethoxyphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]propanamide?
The canonical SMILES for (2R)-N-(4-ethoxyphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]propanamide is CCOc1ccc(NC(=O)[C@@H](C)Sc2nc3c(c(=O)[nH]2)CCC3)cc1.
What is the InChIKey of (2R)-N-(4-ethoxyphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]propanamide?
The InChIKey is QPRMIIHKHPDZSJ-LLVKDONJSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-3-24-13-9-7-12(8-10-13)19-16(22)11(2)25-18-20-15-6-4-5-14(15)17(23)21-18/h7-11H,3-6H2,1-2H3,(H,19,22)(H,20,21,23)/t11-/m1/s1.
What are the key properties of (2R)-N-(4-ethoxyphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]propanamide?
(2R)-N-(4-ethoxyphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]propanamide has a molecular weight of 359.45 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(4-ethoxyphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 135888751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).