2-[2-methoxy-4-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenoxy]acetic acid

C20H20N2O5S — CID 2927432

IUPAC2-[2-methoxy-4-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenoxy]acetic acid
SMILESCOc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCC(C)C4)ccc1OCC(=O)O
InChIInChI=1S/C20H20N2O5S/c1-10-3-5-12-15(7-10)28-20-17(12)19(25)21-18(22-20)11-4-6-13(14(8-11)26-2)27-9-16(23)24/h4,6,8,10H,3,5,7,9H2,1-2H3,(H,23,24)(H,21,22,25)
InChIKeyIUPYNJXRLXGGTB-UHFFFAOYSA-N
MW400.46 g/mol
LogP3.25
Rot. Bonds5

About 2-[2-methoxy-4-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenoxy]acetic acid

2-[2-methoxy-4-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenoxy]acetic acid (PubChem CID 2927432) has the molecular formula C20H20N2O5S and a molecular weight of 400.46 g/mol. Its IUPAC name is 2-[2-methoxy-4-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methoxy-4-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenoxy]acetic acid
PubChem CID2927432
Molecular FormulaC20H20N2O5S
Molecular Weight400.46 g/mol
Exact Mass400.11
IUPAC Name2-[2-methoxy-4-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenoxy]acetic acid
SMILESCOc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCC(C)C4)ccc1OCC(=O)O
InChIInChI=1S/C20H20N2O5S/c1-10-3-5-12-15(7-10)28-20-17(12)19(25)21-18(22-20)11-4-6-13(14(8-11)26-2)27-9-16(23)24/h4,6,8,10H,3,5,7,9H2,1-2H3,(H,23,24)(H,21,22,25)
InChIKeyIUPYNJXRLXGGTB-UHFFFAOYSA-N
XLogP3.25
TPSA101.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[2-methoxy-4-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenoxy]acetic acid with MolForge

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Related Compounds

(7R)-2-[3-methoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 41121257
(7R)-2-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 40896566
2-[2-methoxy-4-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)phenoxy]acetamide
CID 126000711
7-tert-butyl-2-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2916693
2-[2-methoxy-4-(3-oxo-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-5-yl)phenoxy]-N-phenylacetamide
CID 126010168
2-(3-bromo-4,5-dimethoxyphenyl)-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 53268366
7-tert-butyl-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 53268971
2-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2929080
2-(4-ethylphenyl)-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 53268709
5-(3,4-dimethoxyphenyl)-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-3-one
CID 3582850
(7S)-7-tert-butyl-2-(3-ethoxy-4-hydroxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 136821330
[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl 3-methoxy-4-methylbenzoate
CID 9474802

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-4-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenoxy]acetic acid?
The IUPAC name of 2-[2-methoxy-4-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenoxy]acetic acid (CID 2927432) is 2-[2-methoxy-4-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenoxy]acetic acid.
What is the SMILES notation for 2-[2-methoxy-4-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenoxy]acetic acid?
The canonical SMILES for 2-[2-methoxy-4-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenoxy]acetic acid is COc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCC(C)C4)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-methoxy-4-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenoxy]acetic acid?
The InChIKey is IUPYNJXRLXGGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5S/c1-10-3-5-12-15(7-10)28-20-17(12)19(25)21-18(22-20)11-4-6-13(14(8-11)26-2)27-9-16(23)24/h4,6,8,10H,3,5,7,9H2,1-2H3,(H,23,24)(H,21,22,25).
What are the key properties of 2-[2-methoxy-4-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenoxy]acetic acid?
2-[2-methoxy-4-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenoxy]acetic acid has a molecular weight of 400.46 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-4-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenoxy]acetic acid is sourced from PubChem (CID 2927432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).