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

C24H27N3O3S2 — CID 112783001

IUPACN-(4-methylphenyl)-2-[[4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2CC2CCCO2)CCCC4)cc1
InChIInChI=1S/C24H27N3O3S2/c1-15-8-10-16(11-9-15)25-20(28)14-31-24-26-22-21(18-6-2-3-7-19(18)32-22)23(29)27(24)13-17-5-4-12-30-17/h8-11,17H,2-7,12-14H2,1H3,(H,25,28)
InChIKeyZZCUPZOTYWLBJN-UHFFFAOYSA-N
MW469.63 g/mol
LogP4.56
Rot. Bonds6

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

N-(4-methylphenyl)-2-[[4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 112783001) has the molecular formula C24H27N3O3S2 and a molecular weight of 469.63 g/mol. Its IUPAC name is N-(4-methylphenyl)-2-[[4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-2-[[4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID112783001
Molecular FormulaC24H27N3O3S2
Molecular Weight469.63 g/mol
Exact Mass469.15
IUPAC NameN-(4-methylphenyl)-2-[[4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2CC2CCCO2)CCCC4)cc1
InChIInChI=1S/C24H27N3O3S2/c1-15-8-10-16(11-9-15)25-20(28)14-31-24-26-22-21(18-6-2-3-7-19(18)32-22)23(29)27(24)13-17-5-4-12-30-17/h8-11,17H,2-7,12-14H2,1H3,(H,25,28)
InChIKeyZZCUPZOTYWLBJN-UHFFFAOYSA-N
XLogP4.56
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.63
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-chlorophenyl)-2-[[4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 112783015
N-[[(2R)-oxolan-2-yl]methyl]-2-[[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 40972916
2-[[11-acetyl-3-oxo-4-[[(2S)-oxolan-2-yl]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 93059640
N-(4-methylphenyl)-2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 1036455
2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7823877
2-[[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 7557743
N-(furan-2-ylmethyl)-2-[[4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 112782999
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-(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-[[4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide
CID 42975122
N'-[2-[[12-oxo-11-[[(2R)-oxolan-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetyl]furan-2-carbohydrazide
CID 41293466
N-(4-methylphenyl)-2-[[6-oxo-5-[[(2R)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide
CID 94071192

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-2-[[4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-methylphenyl)-2-[[4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 112783001) is N-(4-methylphenyl)-2-[[4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-methylphenyl)-2-[[4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-methylphenyl)-2-[[4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide is Cc1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2CC2CCCO2)CCCC4)cc1.
What is the InChIKey of N-(4-methylphenyl)-2-[[4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is ZZCUPZOTYWLBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3S2/c1-15-8-10-16(11-9-15)25-20(28)14-31-24-26-22-21(18-6-2-3-7-19(18)32-22)23(29)27(24)13-17-5-4-12-30-17/h8-11,17H,2-7,12-14H2,1H3,(H,25,28).
What are the key properties of N-(4-methylphenyl)-2-[[4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
N-(4-methylphenyl)-2-[[4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 469.63 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-2-[[4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 112783001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).