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

C17H19N3O2S — CID 135544643

IUPACN-(2,3-dimethylphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCc1cccc(NC(=O)CSc2nc3c(c(=O)[nH]2)CCC3)c1C
InChIInChI=1S/C17H19N3O2S/c1-10-5-3-7-13(11(10)2)18-15(21)9-23-17-19-14-8-4-6-12(14)16(22)20-17/h3,5,7H,4,6,8-9H2,1-2H3,(H,18,21)(H,19,20,22)
InChIKeyDKSJONSKLPMTKS-UHFFFAOYSA-N
MW329.43 g/mol
LogP2.61
Rot. Bonds4

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

N-(2,3-dimethylphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 135544643) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID135544643
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC NameN-(2,3-dimethylphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCc1cccc(NC(=O)CSc2nc3c(c(=O)[nH]2)CCC3)c1C
InChIInChI=1S/C17H19N3O2S/c1-10-5-3-7-13(11(10)2)18-15(21)9-23-17-19-14-8-4-6-12(14)16(22)20-17/h3,5,7H,4,6,8-9H2,1-2H3,(H,18,21)(H,19,20,22)
InChIKeyDKSJONSKLPMTKS-UHFFFAOYSA-N
XLogP2.61
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(2,3-dimethylphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide (CID 135544643) is N-(2,3-dimethylphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide is Cc1cccc(NC(=O)CSc2nc3c(c(=O)[nH]2)CCC3)c1C.
What is the InChIKey of N-(2,3-dimethylphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is DKSJONSKLPMTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2S/c1-10-5-3-7-13(11(10)2)18-15(21)9-23-17-19-14-8-4-6-12(14)16(22)20-17/h3,5,7H,4,6,8-9H2,1-2H3,(H,18,21)(H,19,20,22).
What are the key properties of N-(2,3-dimethylphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide?
N-(2,3-dimethylphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 329.43 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 135544643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).