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

C24H28N4O3S2 — CID 4850339

IUPAC2-[[3-(2,4-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide
SMILESCCNC(=O)NC(=O)C(C)Sc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1C)CCCC3
InChIInChI=1S/C24H28N4O3S2/c1-5-25-23(31)26-20(29)15(4)32-24-27-21-19(16-8-6-7-9-18(16)33-21)22(30)28(24)17-11-10-13(2)12-14(17)3/h10-12,15H,5-9H2,1-4H3,(H2,25,26,29,31)
InChIKeySLUJWZAZZFEYHZ-UHFFFAOYSA-N
MW484.65 g/mol
LogP4.27
Rot. Bonds5

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

2-[[3-(2,4-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide (PubChem CID 4850339) has the molecular formula C24H28N4O3S2 and a molecular weight of 484.65 g/mol. Its IUPAC name is 2-[[3-(2,4-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide.

Molecular Properties

Compound Name2-[[3-(2,4-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide
PubChem CID4850339
Molecular FormulaC24H28N4O3S2
Molecular Weight484.65 g/mol
Exact Mass484.16
IUPAC Name2-[[3-(2,4-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide
SMILESCCNC(=O)NC(=O)C(C)Sc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1C)CCCC3
InChIInChI=1S/C24H28N4O3S2/c1-5-25-23(31)26-20(29)15(4)32-24-27-21-19(16-8-6-7-9-18(16)33-21)22(30)28(24)17-11-10-13(2)12-14(17)3/h10-12,15H,5-9H2,1-4H3,(H2,25,26,29,31)
InChIKeySLUJWZAZZFEYHZ-UHFFFAOYSA-N
XLogP4.27
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.65
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(ethylcarbamoyl)-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide
CID 4520100
2-[[11-(2,4-dimethylphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-propylpropanamide
CID 55418522
2-[[3-(2,4-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N,N-dimethylpropanamide
CID 60602077
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
(2S)-N-(ethylcarbamoyl)-2-[[3-(3-methylbutyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide
CID 2648076
2-[[3-(3,5-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 42970495
2-[[3-(2,5-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N,N-dimethylpropanamide
CID 60602290
(2S)-2-[[11-(2,5-dimethylphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]propanoic acid
CID 2496632
2-[[11-(2,5-dimethylphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]propanoic acid
CID 4535040
methyl 2-[[2-[[4-(2,4-dimethylphenyl)-3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl]sulfanyl]acetyl]amino]acetate
CID 2491272
N-(ethylcarbamoyl)-2-[(7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 4672857
N-(cyclopropylcarbamoyl)-2-[[3-(3,4-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide
CID 24558174

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2,4-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide?
The IUPAC name of 2-[[3-(2,4-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide (CID 4850339) is 2-[[3-(2,4-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide.
What is the SMILES notation for 2-[[3-(2,4-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide?
The canonical SMILES for 2-[[3-(2,4-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide is CCNC(=O)NC(=O)C(C)Sc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1C)CCCC3.
What is the InChIKey of 2-[[3-(2,4-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide?
The InChIKey is SLUJWZAZZFEYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3S2/c1-5-25-23(31)26-20(29)15(4)32-24-27-21-19(16-8-6-7-9-18(16)33-21)22(30)28(24)17-11-10-13(2)12-14(17)3/h10-12,15H,5-9H2,1-4H3,(H2,25,26,29,31).
What are the key properties of 2-[[3-(2,4-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide?
2-[[3-(2,4-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide has a molecular weight of 484.65 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2,4-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide is sourced from PubChem (CID 4850339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).