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

C16H16ClN3O2S — CID 135546882

IUPACN-(4-chloro-2-methylphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCc1cc(Cl)ccc1NC(=O)CSc1nc2c(c(=O)[nH]1)CCC2
InChIInChI=1S/C16H16ClN3O2S/c1-9-7-10(17)5-6-12(9)18-14(21)8-23-16-19-13-4-2-3-11(13)15(22)20-16/h5-7H,2-4,8H2,1H3,(H,18,21)(H,19,20,22)
InChIKeyNMUUBBBRZFRPJX-UHFFFAOYSA-N
MW349.84 g/mol
LogP2.95
Rot. Bonds4

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

N-(4-chloro-2-methylphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 135546882) has the molecular formula C16H16ClN3O2S and a molecular weight of 349.84 g/mol. Its IUPAC name is N-(4-chloro-2-methylphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-chloro-2-methylphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID135546882
Molecular FormulaC16H16ClN3O2S
Molecular Weight349.84 g/mol
Exact Mass349.07
IUPAC NameN-(4-chloro-2-methylphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCc1cc(Cl)ccc1NC(=O)CSc1nc2c(c(=O)[nH]1)CCC2
InChIInChI=1S/C16H16ClN3O2S/c1-9-7-10(17)5-6-12(9)18-14(21)8-23-16-19-13-4-2-3-11(13)15(22)20-16/h5-7H,2-4,8H2,1H3,(H,18,21)(H,19,20,22)
InChIKeyNMUUBBBRZFRPJX-UHFFFAOYSA-N
XLogP2.95
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.84
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methylphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-chloro-2-methylphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide (CID 135546882) is N-(4-chloro-2-methylphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-chloro-2-methylphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-chloro-2-methylphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide is Cc1cc(Cl)ccc1NC(=O)CSc1nc2c(c(=O)[nH]1)CCC2.
What is the InChIKey of N-(4-chloro-2-methylphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is NMUUBBBRZFRPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O2S/c1-9-7-10(17)5-6-12(9)18-14(21)8-23-16-19-13-4-2-3-11(13)15(22)20-16/h5-7H,2-4,8H2,1H3,(H,18,21)(H,19,20,22).
What are the key properties of N-(4-chloro-2-methylphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide?
N-(4-chloro-2-methylphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 349.84 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methylphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 135546882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).