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

C31H34N4O3S2 — CID 98406136

IUPAC2-[[2-[[(7S)-7-methyl-3-(2-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]-N-(2,4,6-trimethylphenyl)acetamide
SMILESCc1cc(C)c(NC(=O)CNC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2C)CC[C@H](C)C4)c(C)c1
InChIInChI=1S/C31H34N4O3S2/c1-17-10-11-22-24(14-17)40-29-27(22)30(38)35(23-9-7-6-8-19(23)3)31(34-29)39-16-26(37)32-15-25(36)33-28-20(4)12-18(2)13-21(28)5/h6-9,12-13,17H,10-11,14-16H2,1-5H3,(H,32,37)(H,33,36)/t17-/m0/s1
InChIKeyCJSYDAAVKMGXGE-KRWDZBQOSA-N
MW574.77 g/mol
LogP5.65
Rot. Bonds7

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

2-[[2-[[(7S)-7-methyl-3-(2-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]-N-(2,4,6-trimethylphenyl)acetamide (PubChem CID 98406136) has the molecular formula C31H34N4O3S2 and a molecular weight of 574.77 g/mol. Its IUPAC name is 2-[[2-[[(7S)-7-methyl-3-(2-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]-N-(2,4,6-trimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[2-[[(7S)-7-methyl-3-(2-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]-N-(2,4,6-trimethylphenyl)acetamide
PubChem CID98406136
Molecular FormulaC31H34N4O3S2
Molecular Weight574.77 g/mol
Exact Mass574.21
IUPAC Name2-[[2-[[(7S)-7-methyl-3-(2-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]-N-(2,4,6-trimethylphenyl)acetamide
SMILESCc1cc(C)c(NC(=O)CNC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2C)CC[C@H](C)C4)c(C)c1
InChIInChI=1S/C31H34N4O3S2/c1-17-10-11-22-24(14-17)40-29-27(22)30(38)35(23-9-7-6-8-19(23)3)31(34-29)39-16-26(37)32-15-25(36)33-28-20(4)12-18(2)13-21(28)5/h6-9,12-13,17H,10-11,14-16H2,1-5H3,(H,32,37)(H,33,36)/t17-/m0/s1
InChIKeyCJSYDAAVKMGXGE-KRWDZBQOSA-N
XLogP5.65
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.77
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

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-cyclopropyl-2-[[(7R)-3-(2,5-dimethylphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2622292
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
2-[[(7R)-3-(2,5-dimethylphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 2375793
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-carbamoyl-2-[[3-(2-fluorophenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 5236953
N-methyl-2-[[4-(2-methylphenyl)-3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl]sulfanyl]acetamide
CID 8663370
N-(4-methylphenyl)-2-[[3-(2-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 42794251
2-[[11-(2-methylphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 2434624
(2R)-2-[[(7S)-7-methyl-3-(2-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide
CID 2537384
2-[[(7R)-3-(2-fluorophenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2644721
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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(7S)-7-methyl-3-(2-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]-N-(2,4,6-trimethylphenyl)acetamide?
The IUPAC name of 2-[[2-[[(7S)-7-methyl-3-(2-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]-N-(2,4,6-trimethylphenyl)acetamide (CID 98406136) is 2-[[2-[[(7S)-7-methyl-3-(2-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]-N-(2,4,6-trimethylphenyl)acetamide.
What is the SMILES notation for 2-[[2-[[(7S)-7-methyl-3-(2-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]-N-(2,4,6-trimethylphenyl)acetamide?
The canonical SMILES for 2-[[2-[[(7S)-7-methyl-3-(2-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]-N-(2,4,6-trimethylphenyl)acetamide is Cc1cc(C)c(NC(=O)CNC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2C)CC[C@H](C)C4)c(C)c1.
What is the InChIKey of 2-[[2-[[(7S)-7-methyl-3-(2-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]-N-(2,4,6-trimethylphenyl)acetamide?
The InChIKey is CJSYDAAVKMGXGE-KRWDZBQOSA-N. The full InChI is InChI=1S/C31H34N4O3S2/c1-17-10-11-22-24(14-17)40-29-27(22)30(38)35(23-9-7-6-8-19(23)3)31(34-29)39-16-26(37)32-15-25(36)33-28-20(4)12-18(2)13-21(28)5/h6-9,12-13,17H,10-11,14-16H2,1-5H3,(H,32,37)(H,33,36)/t17-/m0/s1.
What are the key properties of 2-[[2-[[(7S)-7-methyl-3-(2-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]-N-(2,4,6-trimethylphenyl)acetamide?
2-[[2-[[(7S)-7-methyl-3-(2-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]-N-(2,4,6-trimethylphenyl)acetamide has a molecular weight of 574.77 g/mol, XLogP of 5.65, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[(7S)-7-methyl-3-(2-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]-N-(2,4,6-trimethylphenyl)acetamide is sourced from PubChem (CID 98406136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).