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

C22H25N3O2S — CID 9370177

IUPAC2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-(3-phenylpropyl)acetamide
SMILESC[C@@H]1CCc2c(sc3ncn(CC(=O)NCCCc4ccccc4)c(=O)c23)C1
InChIInChI=1S/C22H25N3O2S/c1-15-9-10-17-18(12-15)28-21-20(17)22(27)25(14-24-21)13-19(26)23-11-5-8-16-6-3-2-4-7-16/h2-4,6-7,14-15H,5,8-13H2,1H3,(H,23,26)/t15-/m1/s1
InChIKeyZBGGHYWXLOALKM-OAHLLOKOSA-N
MW395.53 g/mol
LogP3.33
Rot. Bonds6

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

2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-(3-phenylpropyl)acetamide (PubChem CID 9370177) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 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-(3-phenylpropyl)acetamide.

Molecular Properties

Compound Name2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-(3-phenylpropyl)acetamide
PubChem CID9370177
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC Name2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-(3-phenylpropyl)acetamide
SMILESC[C@@H]1CCc2c(sc3ncn(CC(=O)NCCCc4ccccc4)c(=O)c23)C1
InChIInChI=1S/C22H25N3O2S/c1-15-9-10-17-18(12-15)28-21-20(17)22(27)25(14-24-21)13-19(26)23-11-5-8-16-6-3-2-4-7-16/h2-4,6-7,14-15H,5,8-13H2,1H3,(H,23,26)/t15-/m1/s1
InChIKeyZBGGHYWXLOALKM-OAHLLOKOSA-N
XLogP3.33
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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
2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(3-propan-2-yloxypropyl)acetamide
CID 46606331
(7R)-7-methyl-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1162344
ethyl 4-[[2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]butanoate
CID 18195185
N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 55398246
2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-[(2-methylphenyl)methyl]acetamide
CID 8576587
2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(2-methylpropyl)acetamide
CID 3429969
N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 40903515
(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
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-(2-ethylphenyl)-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 3151773
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 2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-(3-phenylpropyl)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-(3-phenylpropyl)acetamide (CID 9370177) is 2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-(3-phenylpropyl)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-(3-phenylpropyl)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-(3-phenylpropyl)acetamide is C[C@@H]1CCc2c(sc3ncn(CC(=O)NCCCc4ccccc4)c(=O)c23)C1.
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-(3-phenylpropyl)acetamide?
The InChIKey is ZBGGHYWXLOALKM-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-15-9-10-17-18(12-15)28-21-20(17)22(27)25(14-24-21)13-19(26)23-11-5-8-16-6-3-2-4-7-16/h2-4,6-7,14-15H,5,8-13H2,1H3,(H,23,26)/t15-/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-(3-phenylpropyl)acetamide?
2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-(3-phenylpropyl)acetamide has a molecular weight of 395.53 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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-(3-phenylpropyl)acetamide is sourced from PubChem (CID 9370177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).