(7R)-7-methyl-3-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C17H17N3O2S — CID 7885397

IUPAC(7R)-7-methyl-3-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESC[C@@H]1CCc2c(sc3ncn(CC(=O)c4ccc[nH]4)c(=O)c23)C1
InChIInChI=1S/C17H17N3O2S/c1-10-4-5-11-14(7-10)23-16-15(11)17(22)20(9-19-16)8-13(21)12-3-2-6-18-12/h2-3,6,9-10,18H,4-5,7-8H2,1H3/t10-/m1/s1
InChIKeyWEVBJTMTQHFURN-SNVBAGLBSA-N
MW327.41 g/mol
LogP2.79
Rot. Bonds3

About (7R)-7-methyl-3-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

(7R)-7-methyl-3-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 7885397) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is (7R)-7-methyl-3-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name(7R)-7-methyl-3-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID7885397
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Name(7R)-7-methyl-3-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESC[C@@H]1CCc2c(sc3ncn(CC(=O)c4ccc[nH]4)c(=O)c23)C1
InChIInChI=1S/C17H17N3O2S/c1-10-4-5-11-14(7-10)23-16-15(11)17(22)20(9-19-16)8-13(21)12-3-2-6-18-12/h2-3,6,9-10,18H,4-5,7-8H2,1H3/t10-/m1/s1
InChIKeyWEVBJTMTQHFURN-SNVBAGLBSA-N
XLogP2.79
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (7R)-7-methyl-3-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

(7S)-7-methyl-3-phenacyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7708379
(7R)-7-methyl-3-[2-oxo-2-(4-phenylphenyl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7629600
(7R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7629635
3-[2-(4-ethoxyphenyl)-2-oxoethyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 78561368
(7R)-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7885455
7-methyl-3-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 46817837
(7R)-7-methyl-3-[2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1190024
(7R)-7-methyl-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1162344
(7R)-3-[2-(2,5-diethylphenyl)-2-oxoethyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7629761
N-(2,6-dimethylphenyl)-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 3151767
(7R)-3-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 25387649
2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-propan-2-ylacetamide
CID 46817887

Frequently Asked Questions

What is the IUPAC name of (7R)-7-methyl-3-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of (7R)-7-methyl-3-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 7885397) is (7R)-7-methyl-3-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for (7R)-7-methyl-3-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for (7R)-7-methyl-3-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is C[C@@H]1CCc2c(sc3ncn(CC(=O)c4ccc[nH]4)c(=O)c23)C1.
What is the InChIKey of (7R)-7-methyl-3-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is WEVBJTMTQHFURN-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H17N3O2S/c1-10-4-5-11-14(7-10)23-16-15(11)17(22)20(9-19-16)8-13(21)12-3-2-6-18-12/h2-3,6,9-10,18H,4-5,7-8H2,1H3/t10-/m1/s1.
What are the key properties of (7R)-7-methyl-3-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
(7R)-7-methyl-3-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 327.41 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-methyl-3-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 7885397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).