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

C27H27N3O2S2 — CID 23736255

IUPAC2-[[3-(3,5-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2cc(C)cc(C)c2)CCCC4)c1
InChIInChI=1S/C27H27N3O2S2/c1-16-7-6-8-19(12-16)28-23(31)15-33-27-29-25-24(21-9-4-5-10-22(21)34-25)26(32)30(27)20-13-17(2)11-18(3)14-20/h6-8,11-14H,4-5,9-10,15H2,1-3H3,(H,28,31)
InChIKeyKVJCRPRRXAQZDH-UHFFFAOYSA-N
MW489.67 g/mol
LogP5.98
Rot. Bonds5

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

2-[[3-(3,5-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide (PubChem CID 23736255) has the molecular formula C27H27N3O2S2 and a molecular weight of 489.67 g/mol. Its IUPAC name is 2-[[3-(3,5-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[3-(3,5-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide
PubChem CID23736255
Molecular FormulaC27H27N3O2S2
Molecular Weight489.67 g/mol
Exact Mass489.15
IUPAC Name2-[[3-(3,5-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2cc(C)cc(C)c2)CCCC4)c1
InChIInChI=1S/C27H27N3O2S2/c1-16-7-6-8-19(12-16)28-23(31)15-33-27-29-25-24(21-9-4-5-10-22(21)34-25)26(32)30(27)20-13-17(2)11-18(3)14-20/h6-8,11-14H,4-5,9-10,15H2,1-3H3,(H,28,31)
InChIKeyKVJCRPRRXAQZDH-UHFFFAOYSA-N
XLogP5.98
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 ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-(3-methylphenyl)-2-[(4-oxo-3-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2363423
N-(3-methoxyphenyl)-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 986161
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
N-(3-methylphenyl)-2-[(12-oxo-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 2357258
N-(3-chlorophenyl)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 3135511
N-ethyl-2-[[11-(3-methylphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide
CID 2432591
4-[[2-[[3-(3,5-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]-N-(4-ethoxyphenyl)benzamide
CID 23885396
2-[[3-(4-bromophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 3622340
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-(3,5-dimethoxyphenyl)-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 986159
2-[[11-(3-methoxypropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 3170051
4-[[2-[[11-(4-methylphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetyl]amino]benzamide
CID 4797769

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3,5-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-[[3-(3,5-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide (CID 23736255) is 2-[[3-(3,5-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-[[3-(3,5-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-[[3-(3,5-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide is Cc1cccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2cc(C)cc(C)c2)CCCC4)c1.
What is the InChIKey of 2-[[3-(3,5-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide?
The InChIKey is KVJCRPRRXAQZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O2S2/c1-16-7-6-8-19(12-16)28-23(31)15-33-27-29-25-24(21-9-4-5-10-22(21)34-25)26(32)30(27)20-13-17(2)11-18(3)14-20/h6-8,11-14H,4-5,9-10,15H2,1-3H3,(H,28,31).
What are the key properties of 2-[[3-(3,5-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide?
2-[[3-(3,5-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide has a molecular weight of 489.67 g/mol, XLogP of 5.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3,5-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 23736255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).