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

C27H27N3O2S2 — CID 3617764

IUPACN-(3,5-dimethylphenyl)-2-[(7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCc1cc(C)cc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCC(C)C4)c1
InChIInChI=1S/C27H27N3O2S2/c1-16-9-10-21-22(14-16)34-25-24(21)26(32)30(20-7-5-4-6-8-20)27(29-25)33-15-23(31)28-19-12-17(2)11-18(3)13-19/h4-8,11-13,16H,9-10,14-15H2,1-3H3,(H,28,31)
InChIKeyTXSXFSSCXGDZED-UHFFFAOYSA-N
MW489.67 g/mol
LogP5.92
Rot. Bonds5

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

N-(3,5-dimethylphenyl)-2-[(7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 3617764) has the molecular formula C27H27N3O2S2 and a molecular weight of 489.67 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-2-[(7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-2-[(7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID3617764
Molecular FormulaC27H27N3O2S2
Molecular Weight489.67 g/mol
Exact Mass489.15
IUPAC NameN-(3,5-dimethylphenyl)-2-[(7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCc1cc(C)cc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCC(C)C4)c1
InChIInChI=1S/C27H27N3O2S2/c1-16-9-10-21-22(14-16)34-25-24(21)26(32)30(20-7-5-4-6-8-20)27(29-25)33-15-23(31)28-19-12-17(2)11-18(3)13-19/h4-8,11-13,16H,9-10,14-15H2,1-3H3,(H,28,31)
InChIKeyTXSXFSSCXGDZED-UHFFFAOYSA-N
XLogP5.92
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.67
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-(3,4-dimethylphenyl)-2-[[(7R)-7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2069359
N-(4-acetylphenyl)-2-[[(7S)-7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 1157880
N-(4-tert-butylphenyl)-2-[[(7R)-7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 25403466
N-(4-ethylphenyl)-2-[(7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 44640113
N-(4-ethoxyphenyl)-2-[[(7R)-7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2069365
N-(2,4-dichlorophenyl)-2-[(7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 44640291
N-ethyl-2-[(7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 4517932
N-cyclopropyl-2-[[(7S)-7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2102641
2-[(7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-phenyl-1,2,4-thiadiazol-5-yl)acetamide
CID 3854836
2-[[(7S)-7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetate
CID 7367509
2-[[(7R)-7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 40942619
N-(4-methylphenyl)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2383568

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-2-[(7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(3,5-dimethylphenyl)-2-[(7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide (CID 3617764) is N-(3,5-dimethylphenyl)-2-[(7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-2-[(7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-2-[(7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide is Cc1cc(C)cc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCC(C)C4)c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-2-[(7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is TXSXFSSCXGDZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O2S2/c1-16-9-10-21-22(14-16)34-25-24(21)26(32)30(20-7-5-4-6-8-20)27(29-25)33-15-23(31)28-19-12-17(2)11-18(3)13-19/h4-8,11-13,16H,9-10,14-15H2,1-3H3,(H,28,31).
What are the key properties of N-(3,5-dimethylphenyl)-2-[(7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?
N-(3,5-dimethylphenyl)-2-[(7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 489.67 g/mol, XLogP of 5.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-2-[(7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 3617764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).