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

C24H29N3O3S2 — CID 55419217

IUPACN-(2,6-dimethylphenyl)-2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide
SMILESCOCCn1c(SC(C)C(=O)Nc2c(C)cccc2C)nc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C24H29N3O3S2/c1-14-8-7-9-15(2)20(14)25-21(28)16(3)31-24-26-22-19(23(29)27(24)12-13-30-4)17-10-5-6-11-18(17)32-22/h7-9,16H,5-6,10-13H2,1-4H3,(H,25,28)
InChIKeyNXODIHDVAXBRGO-UHFFFAOYSA-N
MW471.65 g/mol
LogP4.72
Rot. Bonds7

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

N-(2,6-dimethylphenyl)-2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide (PubChem CID 55419217) has the molecular formula C24H29N3O3S2 and a molecular weight of 471.65 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide
PubChem CID55419217
Molecular FormulaC24H29N3O3S2
Molecular Weight471.65 g/mol
Exact Mass471.17
IUPAC NameN-(2,6-dimethylphenyl)-2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide
SMILESCOCCn1c(SC(C)C(=O)Nc2c(C)cccc2C)nc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C24H29N3O3S2/c1-14-8-7-9-15(2)20(14)25-21(28)16(3)31-24-26-22-19(23(29)27(24)12-13-30-4)17-10-5-6-11-18(17)32-22/h7-9,16H,5-6,10-13H2,1-4H3,(H,25,28)
InChIKeyNXODIHDVAXBRGO-UHFFFAOYSA-N
XLogP4.72
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.65
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-phenylpropanamide
CID 4814147
2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 112785327
(2R)-N-cyclopropyl-2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide
CID 7168840
3-(2-methoxyethyl)-2-phenacylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2706229
N-carbamoyl-2-[[4-oxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide
CID 5173349
10-[(1S)-1-(2-chlorophenyl)ethyl]sulfanyl-11-(2-methoxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 7362997
N-(3-acetylphenyl)-2-[(11-hexyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanamide
CID 4847760
2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 2666046
N-(3-fluorophenyl)-2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 4810238
2-[[3-[3-(dimethylamino)propyl]-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide
CID 55503025
2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 2706245
N-[(2R)-butan-2-yl]-2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2706232

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide (CID 55419217) is N-(2,6-dimethylphenyl)-2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide is COCCn1c(SC(C)C(=O)Nc2c(C)cccc2C)nc2sc3c(c2c1=O)CCCC3.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide?
The InChIKey is NXODIHDVAXBRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3S2/c1-14-8-7-9-15(2)20(14)25-21(28)16(3)31-24-26-22-19(23(29)27(24)12-13-30-4)17-10-5-6-11-18(17)32-22/h7-9,16H,5-6,10-13H2,1-4H3,(H,25,28).
What are the key properties of N-(2,6-dimethylphenyl)-2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide?
N-(2,6-dimethylphenyl)-2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide has a molecular weight of 471.65 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 55419217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).