2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-(prop-2-enylcarbamoyl)acetamide

C17H20N4O3S — CID 7885361

IUPAC2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-(prop-2-enylcarbamoyl)acetamide
SMILESC=CCNC(=O)NC(=O)Cn1cnc2sc3c(c2c1=O)CC[C@@H](C)C3
InChIInChI=1S/C17H20N4O3S/c1-3-6-18-17(24)20-13(22)8-21-9-19-15-14(16(21)23)11-5-4-10(2)7-12(11)25-15/h3,9-10H,1,4-8H2,2H3,(H2,18,20,22,24)/t10-/m1/s1
InChIKeySSMIFQXVGDHQLL-SNVBAGLBSA-N
MW360.44 g/mol
LogP1.59
Rot. Bonds4

About 2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-(prop-2-enylcarbamoyl)acetamide

2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-(prop-2-enylcarbamoyl)acetamide (PubChem CID 7885361) has the molecular formula C17H20N4O3S and a molecular weight of 360.44 g/mol. Its IUPAC name is 2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-(prop-2-enylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-(prop-2-enylcarbamoyl)acetamide
PubChem CID7885361
Molecular FormulaC17H20N4O3S
Molecular Weight360.44 g/mol
Exact Mass360.13
IUPAC Name2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-(prop-2-enylcarbamoyl)acetamide
SMILESC=CCNC(=O)NC(=O)Cn1cnc2sc3c(c2c1=O)CC[C@@H](C)C3
InChIInChI=1S/C17H20N4O3S/c1-3-6-18-17(24)20-13(22)8-21-9-19-15-14(16(21)23)11-5-4-10(2)7-12(11)25-15/h3,9-10H,1,4-8H2,2H3,(H2,18,20,22,24)/t10-/m1/s1
InChIKeySSMIFQXVGDHQLL-SNVBAGLBSA-N
XLogP1.59
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(propan-2-ylcarbamoyl)acetamide
CID 18776336
2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(2-methylpropyl)acetamide
CID 3429969
2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-propan-2-ylacetamide
CID 46817887
N-cyclohexyl-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 40588507
N-(4-tert-butylphenyl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 7629559
2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-(4-methylphenyl)acetamide
CID 1078148
N-(cyclohexylmethyl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 40582372
N-[(1R)-1-cyclopropylethyl]-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 8576625
(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
N-[(2S)-butan-2-yl]-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 7575117
N-[4-(dimethylamino)phenyl]-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 1412178
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 46817921

Frequently Asked Questions

What is the IUPAC name of 2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-(prop-2-enylcarbamoyl)acetamide?
The IUPAC name of 2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-(prop-2-enylcarbamoyl)acetamide (CID 7885361) is 2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-(prop-2-enylcarbamoyl)acetamide.
What is the SMILES notation for 2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-(prop-2-enylcarbamoyl)acetamide?
The canonical SMILES for 2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-(prop-2-enylcarbamoyl)acetamide is C=CCNC(=O)NC(=O)Cn1cnc2sc3c(c2c1=O)CC[C@@H](C)C3.
What is the InChIKey of 2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-(prop-2-enylcarbamoyl)acetamide?
The InChIKey is SSMIFQXVGDHQLL-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H20N4O3S/c1-3-6-18-17(24)20-13(22)8-21-9-19-15-14(16(21)23)11-5-4-10(2)7-12(11)25-15/h3,9-10H,1,4-8H2,2H3,(H2,18,20,22,24)/t10-/m1/s1.
What are the key properties of 2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-(prop-2-enylcarbamoyl)acetamide?
2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-(prop-2-enylcarbamoyl)acetamide has a molecular weight of 360.44 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-(prop-2-enylcarbamoyl)acetamide is sourced from PubChem (CID 7885361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).