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

C16H17N3O2S — CID 135460600

IUPACN-methyl-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]-N-phenylacetamide
SMILESCN(C(=O)CSc1nc2c(c(=O)[nH]1)CCC2)c1ccccc1
InChIInChI=1S/C16H17N3O2S/c1-19(11-6-3-2-4-7-11)14(20)10-22-16-17-13-9-5-8-12(13)15(21)18-16/h2-4,6-7H,5,8-10H2,1H3,(H,17,18,21)
InChIKeyWXIAKQJSAOUDAZ-UHFFFAOYSA-N
MW315.40 g/mol
LogP2.01
Rot. Bonds4

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

N-methyl-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]-N-phenylacetamide (PubChem CID 135460600) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is N-methyl-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound NameN-methyl-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]-N-phenylacetamide
PubChem CID135460600
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC NameN-methyl-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]-N-phenylacetamide
SMILESCN(C(=O)CSc1nc2c(c(=O)[nH]1)CCC2)c1ccccc1
InChIInChI=1S/C16H17N3O2S/c1-19(11-6-3-2-4-7-11)14(20)10-22-16-17-13-9-5-8-12(13)15(21)18-16/h2-4,6-7H,5,8-10H2,1H3,(H,17,18,21)
InChIKeyWXIAKQJSAOUDAZ-UHFFFAOYSA-N
XLogP2.01
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

BC11-38
CID 2052828
2-Butylsulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 2155145
7-{[ethyl(4-Fluorophenyl)amino]methyl}-N,2-Dimethyl-5-Oxo-5h-[1,3]thiazolo[3,2-A]pyrimidine-3-Carboxamide
CID 118017587
2-Butan-2-ylsulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 3403301
3,4-dimethyl-2-methylimino-N-phenyl-1,3-thiazole-5-carboxamide
CID 2440663
2-[(5-benzyl-4-hydroxy-6-methylpyrimidin-2-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 135419136
2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135516285
N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-[(6-oxo-4-propyl-1,6-dihydro-2-pyrimidinyl)thio]acetamide
CID 135532255
3-(5-Ethyl-4,6-dihydroxy-pyrimidin-2-ylsulfanyl)-1-phenyl-pyrrolidine-2,5-dione
CID 3529049
7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-3-prop-1-en-2-yl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 118009185
N-ethyl-7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide
CID 122438475
ProMMP-9 inhibitor-3c
CID 137310420

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]-N-phenylacetamide?
The IUPAC name of N-methyl-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]-N-phenylacetamide (CID 135460600) is N-methyl-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]-N-phenylacetamide.
What is the SMILES notation for N-methyl-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]-N-phenylacetamide?
The canonical SMILES for N-methyl-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]-N-phenylacetamide is CN(C(=O)CSc1nc2c(c(=O)[nH]1)CCC2)c1ccccc1.
What is the InChIKey of N-methyl-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]-N-phenylacetamide?
The InChIKey is WXIAKQJSAOUDAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S/c1-19(11-6-3-2-4-7-11)14(20)10-22-16-17-13-9-5-8-12(13)15(21)18-16/h2-4,6-7H,5,8-10H2,1H3,(H,17,18,21).
What are the key properties of N-methyl-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]-N-phenylacetamide?
N-methyl-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]-N-phenylacetamide has a molecular weight of 315.40 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 135460600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).