methyl 4-[[3-(2,5-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanylmethyl]benzoate

C27H26N2O3S2 — CID 3972406

IUPACmethyl 4-[[3-(2,5-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2nc3sc4c(c3c(=O)n2-c2cc(C)ccc2C)CCCC4)cc1
InChIInChI=1S/C27H26N2O3S2/c1-16-8-9-17(2)21(14-16)29-25(30)23-20-6-4-5-7-22(20)34-24(23)28-27(29)33-15-18-10-12-19(13-11-18)26(31)32-3/h8-14H,4-7,15H2,1-3H3
InChIKeyHCEWUTRBPKBPDZ-UHFFFAOYSA-N
MW490.65 g/mol
LogP6.02
Rot. Bonds5

About methyl 4-[[3-(2,5-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanylmethyl]benzoate

methyl 4-[[3-(2,5-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanylmethyl]benzoate (PubChem CID 3972406) has the molecular formula C27H26N2O3S2 and a molecular weight of 490.65 g/mol. Its IUPAC name is methyl 4-[[3-(2,5-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-(2,5-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanylmethyl]benzoate
PubChem CID3972406
Molecular FormulaC27H26N2O3S2
Molecular Weight490.65 g/mol
Exact Mass490.14
IUPAC Namemethyl 4-[[3-(2,5-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2nc3sc4c(c3c(=O)n2-c2cc(C)ccc2C)CCCC4)cc1
InChIInChI=1S/C27H26N2O3S2/c1-16-8-9-17(2)21(14-16)29-25(30)23-20-6-4-5-7-22(20)34-24(23)28-27(29)33-15-18-10-12-19(13-11-18)26(31)32-3/h8-14H,4-7,15H2,1-3H3
InChIKeyHCEWUTRBPKBPDZ-UHFFFAOYSA-N
XLogP6.02
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.65
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[3-(2,5-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanylmethyl]benzoate with MolForge

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Related Compounds

methyl 4-[[3-(2-fluorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanylmethyl]benzoate
CID 4014384
methyl 4-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate
CID 3988208
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
2-[[3-(2,5-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetonitrile
CID 5035623
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-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-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-(2,5-dimethylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4602703
3-(2,5-dimethylphenyl)-2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2550329
2-[[3-(2,5-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 4566219
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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(2,5-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanylmethyl]benzoate?
The IUPAC name of methyl 4-[[3-(2,5-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanylmethyl]benzoate (CID 3972406) is methyl 4-[[3-(2,5-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 4-[[3-(2,5-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanylmethyl]benzoate?
The canonical SMILES for methyl 4-[[3-(2,5-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanylmethyl]benzoate is COC(=O)c1ccc(CSc2nc3sc4c(c3c(=O)n2-c2cc(C)ccc2C)CCCC4)cc1.
What is the InChIKey of methyl 4-[[3-(2,5-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanylmethyl]benzoate?
The InChIKey is HCEWUTRBPKBPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O3S2/c1-16-8-9-17(2)21(14-16)29-25(30)23-20-6-4-5-7-22(20)34-24(23)28-27(29)33-15-18-10-12-19(13-11-18)26(31)32-3/h8-14H,4-7,15H2,1-3H3.
What are the key properties of methyl 4-[[3-(2,5-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanylmethyl]benzoate?
methyl 4-[[3-(2,5-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanylmethyl]benzoate has a molecular weight of 490.65 g/mol, XLogP of 6.02, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(2,5-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanylmethyl]benzoate is sourced from PubChem (CID 3972406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).