N-cyclopentyl-2-[[2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]benzamide

C25H28N4O3S — CID 24584588

IUPACN-cyclopentyl-2-[[2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]benzamide
SMILESCC1CCc2c(sc3ncn(CC(=O)Nc4ccccc4C(=O)NC4CCCC4)c(=O)c23)C1
InChIInChI=1S/C25H28N4O3S/c1-15-10-11-18-20(12-15)33-24-22(18)25(32)29(14-26-24)13-21(30)28-19-9-5-4-8-17(19)23(31)27-16-6-2-3-7-16/h4-5,8-9,14-16H,2-3,6-7,10-13H2,1H3,(H,27,31)(H,28,30)
InChIKeyIXQIDASJMWKBSQ-UHFFFAOYSA-N
MW464.59 g/mol
LogP3.89
Rot. Bonds5

About N-cyclopentyl-2-[[2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]benzamide

N-cyclopentyl-2-[[2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]benzamide (PubChem CID 24584588) has the molecular formula C25H28N4O3S and a molecular weight of 464.59 g/mol. Its IUPAC name is N-cyclopentyl-2-[[2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]benzamide.

Molecular Properties

Compound NameN-cyclopentyl-2-[[2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]benzamide
PubChem CID24584588
Molecular FormulaC25H28N4O3S
Molecular Weight464.59 g/mol
Exact Mass464.19
IUPAC NameN-cyclopentyl-2-[[2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]benzamide
SMILESCC1CCc2c(sc3ncn(CC(=O)Nc4ccccc4C(=O)NC4CCCC4)c(=O)c23)C1
InChIInChI=1S/C25H28N4O3S/c1-15-10-11-18-20(12-15)33-24-22(18)25(32)29(14-26-24)13-21(30)28-19-9-5-4-8-17(19)23(31)27-16-6-2-3-7-16/h4-5,8-9,14-16H,2-3,6-7,10-13H2,1H3,(H,27,31)(H,28,30)
InChIKeyIXQIDASJMWKBSQ-UHFFFAOYSA-N
XLogP3.89
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-ethylphenyl)-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 3151773
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-(2-ethoxyphenyl)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 1078160
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
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-(3-acetylphenyl)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 7875711
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-cyclopropyl-2-[[2-(5-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetyl]amino]benzamide
CID 16611778
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
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
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-(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

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[[2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]benzamide?
The IUPAC name of N-cyclopentyl-2-[[2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]benzamide (CID 24584588) is N-cyclopentyl-2-[[2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]benzamide.
What is the SMILES notation for N-cyclopentyl-2-[[2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]benzamide?
The canonical SMILES for N-cyclopentyl-2-[[2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]benzamide is CC1CCc2c(sc3ncn(CC(=O)Nc4ccccc4C(=O)NC4CCCC4)c(=O)c23)C1.
What is the InChIKey of N-cyclopentyl-2-[[2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]benzamide?
The InChIKey is IXQIDASJMWKBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3S/c1-15-10-11-18-20(12-15)33-24-22(18)25(32)29(14-26-24)13-21(30)28-19-9-5-4-8-17(19)23(31)27-16-6-2-3-7-16/h4-5,8-9,14-16H,2-3,6-7,10-13H2,1H3,(H,27,31)(H,28,30).
What are the key properties of N-cyclopentyl-2-[[2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]benzamide?
N-cyclopentyl-2-[[2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]benzamide has a molecular weight of 464.59 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-[[2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]benzamide is sourced from PubChem (CID 24584588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).