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

C28H26N2O5S — CID 23775449

IUPAC2-[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
SMILESC=CCc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc(OC)c1OCc1ccc2c(c1)OCO2
InChIInChI=1S/C28H26N2O5S/c1-3-6-17-12-18(26-29-27(31)24-19-7-4-5-8-23(19)36-28(24)30-26)13-22(32-2)25(17)33-14-16-9-10-20-21(11-16)35-15-34-20/h3,9-13H,1,4-8,14-15H2,2H3,(H,29,30,31)
InChIKeyYWFGJMDOXBRCGM-UHFFFAOYSA-N
MW502.59 g/mol
LogP5.58
Rot. Bonds7

About 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

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 (PubChem CID 23775449) has the molecular formula C28H26N2O5S and a molecular weight of 502.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID23775449
Molecular FormulaC28H26N2O5S
Molecular Weight502.59 g/mol
Exact Mass502.16
IUPAC Name2-[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
SMILESC=CCc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc(OC)c1OCc1ccc2c(c1)OCO2
InChIInChI=1S/C28H26N2O5S/c1-3-6-17-12-18(26-29-27(31)24-19-7-4-5-8-23(19)36-28(24)30-26)13-22(32-2)25(17)33-14-16-9-10-20-21(11-16)35-15-34-20/h3,9-13H,1,4-8,14-15H2,2H3,(H,29,30,31)
InChIKeyYWFGJMDOXBRCGM-UHFFFAOYSA-N
XLogP5.58
TPSA82.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.59
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc(OC)c1OCc1ccc2c(c1)OCO2.
What is the InChIKey of 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?
The InChIKey is YWFGJMDOXBRCGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O5S/c1-3-6-17-12-18(26-29-27(31)24-19-7-4-5-8-23(19)36-28(24)30-26)13-22(32-2)25(17)33-14-16-9-10-20-21(11-16)35-15-34-20/h3,9-13H,1,4-8,14-15H2,2H3,(H,29,30,31).
What are the key properties of 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?
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 has a molecular weight of 502.59 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 23775449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).