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

C27H23N5O2S3 — CID 3854836

IUPAC2-[(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
SMILESCC1CCc2c(sc3nc(SCC(=O)Nc4nc(-c5ccccc5)ns4)n(-c4ccccc4)c(=O)c23)C1
InChIInChI=1S/C27H23N5O2S3/c1-16-12-13-19-20(14-16)36-24-22(19)25(34)32(18-10-6-3-7-11-18)27(30-24)35-15-21(33)28-26-29-23(31-37-26)17-8-4-2-5-9-17/h2-11,16H,12-15H2,1H3,(H,28,29,31,33)
InChIKeyVSXREFAZXKXMFM-UHFFFAOYSA-N
MW545.72 g/mol
LogP5.82
Rot. Bonds6

About 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

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 (PubChem CID 3854836) has the molecular formula C27H23N5O2S3 and a molecular weight of 545.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID3854836
Molecular FormulaC27H23N5O2S3
Molecular Weight545.72 g/mol
Exact Mass545.10
IUPAC Name2-[(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
SMILESCC1CCc2c(sc3nc(SCC(=O)Nc4nc(-c5ccccc5)ns4)n(-c4ccccc4)c(=O)c23)C1
InChIInChI=1S/C27H23N5O2S3/c1-16-12-13-19-20(14-16)36-24-22(19)25(34)32(18-10-6-3-7-11-18)27(30-24)35-15-21(33)28-26-29-23(31-37-26)17-8-4-2-5-9-17/h2-11,16H,12-15H2,1H3,(H,28,29,31,33)
InChIKeyVSXREFAZXKXMFM-UHFFFAOYSA-N
XLogP5.82
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.72
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-(3-phenyl-1,2,4-thiadiazol-5-yl)acetamide
CID 2243013
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
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-(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
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
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
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-(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-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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CCc2c(sc3nc(SCC(=O)Nc4nc(-c5ccccc5)ns4)n(-c4ccccc4)c(=O)c23)C1.
What is the InChIKey of 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?
The InChIKey is VSXREFAZXKXMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O2S3/c1-16-12-13-19-20(14-16)36-24-22(19)25(34)32(18-10-6-3-7-11-18)27(30-24)35-15-21(33)28-26-29-23(31-37-26)17-8-4-2-5-9-17/h2-11,16H,12-15H2,1H3,(H,28,29,31,33).
What are the key properties of 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?
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 has a molecular weight of 545.72 g/mol, XLogP of 5.82, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3854836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).