2-[(E)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C22H22N2O3S — CID 8586222

IUPAC2-[(E)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESC=CCOc1ccc(/C=C/c2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1OC
InChIInChI=1S/C22H22N2O3S/c1-3-12-27-16-10-8-14(13-17(16)26-2)9-11-19-23-21(25)20-15-6-4-5-7-18(15)28-22(20)24-19/h3,8-11,13H,1,4-7,12H2,2H3,(H,23,24,25)/b11-9+
InChIKeyUWHFMOSDPZNKDC-PKNBQFBNSA-N
MW394.50 g/mol
LogP4.61
Rot. Bonds6

About 2-[(E)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-[(E)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 8586222) has the molecular formula C22H22N2O3S and a molecular weight of 394.50 g/mol. Its IUPAC name is 2-[(E)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(E)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID8586222
Molecular FormulaC22H22N2O3S
Molecular Weight394.50 g/mol
Exact Mass394.14
IUPAC Name2-[(E)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESC=CCOc1ccc(/C=C/c2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1OC
InChIInChI=1S/C22H22N2O3S/c1-3-12-27-16-10-8-14(13-17(16)26-2)9-11-19-23-21(25)20-15-6-4-5-7-18(15)28-22(20)24-19/h3,8-11,13H,1,4-7,12H2,2H3,(H,23,24,25)/b11-9+
InChIKeyUWHFMOSDPZNKDC-PKNBQFBNSA-N
XLogP4.61
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(E)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

2-[2-methoxy-4-[(E)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethenyl]phenoxy]acetic acid
CID 8586245
10-[(E)-2-(3-butoxy-4-methoxyphenyl)ethenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 8586465
5-[(E)-2-(3-ethoxy-4-prop-2-ynoxyphenyl)ethenyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 16555296
2-[2-(4-fluorophenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4313142
5-[(E)-2-(4-propoxyphenyl)ethenyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 16555289
2-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8015022
(E)-3-(4-ethoxy-3-methoxyphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile
CID 7912494
5-(2-thiophen-3-ylethenyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 4794572
2-[(E)-2-(2,4-difluorophenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;2-[(E)-2-(2,5-difluorophenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;2-[(E)-2-(4-ethoxy-3-methoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;2-[(E)-2-(4-fluorophenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;2-[(E)-2-(3-methylphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;2-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 158970312
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
2-[3-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2047257
10-[(E)-2-(4-nitrophenyl)ethenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 8586390

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(E)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 8586222) is 2-[(E)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(E)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(E)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is C=CCOc1ccc(/C=C/c2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1OC.
What is the InChIKey of 2-[(E)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is UWHFMOSDPZNKDC-PKNBQFBNSA-N. The full InChI is InChI=1S/C22H22N2O3S/c1-3-12-27-16-10-8-14(13-17(16)26-2)9-11-19-23-21(25)20-15-6-4-5-7-18(15)28-22(20)24-19/h3,8-11,13H,1,4-7,12H2,2H3,(H,23,24,25)/b11-9+.
What are the key properties of 2-[(E)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-[(E)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 394.50 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 8586222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).