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

C24H27N3O2S2 — CID 2622292

IUPACN-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
SMILESCc1ccc(C)c(-n2c(SCC(=O)NC3CC3)nc3sc4c(c3c2=O)CC[C@@H](C)C4)c1
InChIInChI=1S/C24H27N3O2S2/c1-13-4-6-15(3)18(10-13)27-23(29)21-17-9-5-14(2)11-19(17)31-22(21)26-24(27)30-12-20(28)25-16-7-8-16/h4,6,10,14,16H,5,7-9,11-12H2,1-3H3,(H,25,28)/t14-/m1/s1
InChIKeyPHHBLOXYRHTABF-CQSZACIVSA-N
MW453.63 g/mol
LogP4.56
Rot. Bonds5

About 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

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 (PubChem CID 2622292) has the molecular formula C24H27N3O2S2 and a molecular weight of 453.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID2622292
Molecular FormulaC24H27N3O2S2
Molecular Weight453.63 g/mol
Exact Mass453.15
IUPAC NameN-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
SMILESCc1ccc(C)c(-n2c(SCC(=O)NC3CC3)nc3sc4c(c3c2=O)CC[C@@H](C)C4)c1
InChIInChI=1S/C24H27N3O2S2/c1-13-4-6-15(3)18(10-13)27-23(29)21-17-9-5-14(2)11-19(17)31-22(21)26-24(27)30-12-20(28)25-16-7-8-16/h4,6,10,14,16H,5,7-9,11-12H2,1-3H3,(H,25,28)/t14-/m1/s1
InChIKeyPHHBLOXYRHTABF-CQSZACIVSA-N
XLogP4.56
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.63
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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-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
(7S)-3-(2,5-dimethylphenyl)-7-methyl-2-prop-2-enylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7569779
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
N-cyclopropyl-2-[[(7S)-7-methyl-3-(2-methylpropyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 7896346
(7S)-3-(2,5-dimethylphenyl)-7-methyl-2-[(3-nitrophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2384825
N-butyl-2-[[3-(2,5-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 3992467
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-butan-2-yl-2-[[3-(2,5-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 3888880
2-[[3-(2,5-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(ethylcarbamoyl)acetamide
CID 3923442
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-[(3S)-1,1-dioxothiolan-3-yl]-2-[[(7R)-7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 40903374

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(C)c(-n2c(SCC(=O)NC3CC3)nc3sc4c(c3c2=O)CC[C@@H](C)C4)c1.
What is the InChIKey of 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?
The InChIKey is PHHBLOXYRHTABF-CQSZACIVSA-N. The full InChI is InChI=1S/C24H27N3O2S2/c1-13-4-6-15(3)18(10-13)27-23(29)21-17-9-5-14(2)11-19(17)31-22(21)26-24(27)30-12-20(28)25-16-7-8-16/h4,6,10,14,16H,5,7-9,11-12H2,1-3H3,(H,25,28)/t14-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 453.63 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 2622292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).