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

C21H22N2O3S — CID 2929080

IUPAC2-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESC=CCc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCC(C)C4)cc(OC)c1O
InChIInChI=1S/C21H22N2O3S/c1-4-5-12-9-13(10-15(26-3)18(12)24)19-22-20(25)17-14-7-6-11(2)8-16(14)27-21(17)23-19/h4,9-11,24H,1,5-8H2,2-3H3,(H,22,23,25)
InChIKeyJFWWIVWRVLMROR-UHFFFAOYSA-N
MW382.49 g/mol
LogP4.22
Rot. Bonds4

About 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

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 (PubChem CID 2929080) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID2929080
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Name2-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESC=CCc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCC(C)C4)cc(OC)c1O
InChIInChI=1S/C21H22N2O3S/c1-4-5-12-9-13(10-15(26-3)18(12)24)19-22-20(25)17-14-7-6-11(2)8-16(14)27-21(17)23-19/h4,9-11,24H,1,5-8H2,2-3H3,(H,22,23,25)
InChIKeyJFWWIVWRVLMROR-UHFFFAOYSA-N
XLogP4.22
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(3-bromo-4,5-dimethoxyphenyl)-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 53268366
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
(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
(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
2-[4-(1,3-benzodioxol-5-ylmethoxy)-3-methoxy-5-prop-2-enylphenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 23775449
2-(4-ethylphenyl)-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 53268709
7-tert-butyl-2-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2916693
(7S)-7-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2470414
[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl 2,6-dimethoxybenzoate
CID 2421433
[(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
(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
(Z)-3-(3,4-dimethoxyphenyl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]prop-2-enenitrile
CID 92967173

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCC(C)C4)cc(OC)c1O.
What is the InChIKey of 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?
The InChIKey is JFWWIVWRVLMROR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-4-5-12-9-13(10-15(26-3)18(12)24)19-22-20(25)17-14-7-6-11(2)8-16(14)27-21(17)23-19/h4,9-11,24H,1,5-8H2,2-3H3,(H,22,23,25).
What are the key properties of 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?
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 has a molecular weight of 382.49 g/mol, XLogP of 4.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 2929080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).