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

C20H17ClN4O2S — CID 7629561

IUPACN-(5-chloro-2-cyanophenyl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
SMILESC[C@@H]1CCc2c(sc3ncn(CC(=O)Nc4cc(Cl)ccc4C#N)c(=O)c23)C1
InChIInChI=1S/C20H17ClN4O2S/c1-11-2-5-14-16(6-11)28-19-18(14)20(27)25(10-23-19)9-17(26)24-15-7-13(21)4-3-12(15)8-22/h3-4,7,10-11H,2,5-6,9H2,1H3,(H,24,26)/t11-/m1/s1
InChIKeySXJJTRWQLPJOEZ-LLVKDONJSA-N
MW412.90 g/mol
LogP3.75
Rot. Bonds3

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

N-(5-chloro-2-cyanophenyl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide (PubChem CID 7629561) has the molecular formula C20H17ClN4O2S and a molecular weight of 412.90 g/mol. Its IUPAC name is N-(5-chloro-2-cyanophenyl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(5-chloro-2-cyanophenyl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
PubChem CID7629561
Molecular FormulaC20H17ClN4O2S
Molecular Weight412.90 g/mol
Exact Mass412.08
IUPAC NameN-(5-chloro-2-cyanophenyl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
SMILESC[C@@H]1CCc2c(sc3ncn(CC(=O)Nc4cc(Cl)ccc4C#N)c(=O)c23)C1
InChIInChI=1S/C20H17ClN4O2S/c1-11-2-5-14-16(6-11)28-19-18(14)20(27)25(10-23-19)9-17(26)24-15-7-13(21)4-3-12(15)8-22/h3-4,7,10-11H,2,5-6,9H2,1H3,(H,24,26)/t11-/m1/s1
InChIKeySXJJTRWQLPJOEZ-LLVKDONJSA-N
XLogP3.75
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-(3-chloro-4-fluorophenyl)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 7574877
2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(2,5-dichlorophenyl)acetamide
CID 5113416
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-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 2968291
N-(2,4-dimethoxyphenyl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 1078217
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
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
N-(2,6-dichloro-3-methylphenyl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 41155921
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-[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-(5-chloro-2-cyanophenyl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide?
The IUPAC name of N-(5-chloro-2-cyanophenyl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide (CID 7629561) is N-(5-chloro-2-cyanophenyl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide.
What is the SMILES notation for N-(5-chloro-2-cyanophenyl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide?
The canonical SMILES for N-(5-chloro-2-cyanophenyl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide is C[C@@H]1CCc2c(sc3ncn(CC(=O)Nc4cc(Cl)ccc4C#N)c(=O)c23)C1.
What is the InChIKey of N-(5-chloro-2-cyanophenyl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide?
The InChIKey is SXJJTRWQLPJOEZ-LLVKDONJSA-N. The full InChI is InChI=1S/C20H17ClN4O2S/c1-11-2-5-14-16(6-11)28-19-18(14)20(27)25(10-23-19)9-17(26)24-15-7-13(21)4-3-12(15)8-22/h3-4,7,10-11H,2,5-6,9H2,1H3,(H,24,26)/t11-/m1/s1.
What are the key properties of N-(5-chloro-2-cyanophenyl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide?
N-(5-chloro-2-cyanophenyl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide has a molecular weight of 412.90 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-cyanophenyl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide is sourced from PubChem (CID 7629561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).