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

C24H24N2O3S — CID 16555296

IUPAC5-[(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
SMILESC#CCOc1ccc(/C=C/c2nc3sc4c(c3c(=O)[nH]2)CCCCC4)cc1OCC
InChIInChI=1S/C24H24N2O3S/c1-3-14-29-18-12-10-16(15-19(18)28-4-2)11-13-21-25-23(27)22-17-8-6-5-7-9-20(17)30-24(22)26-21/h1,10-13,15H,4-9,14H2,2H3,(H,25,26,27)/b13-11+
InChIKeyFSNNHXPPCXSYDE-ACCUITESSA-N
MW420.53 g/mol
LogP4.83
Rot. Bonds6

About 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

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 (PubChem CID 16555296) has the molecular formula C24H24N2O3S and a molecular weight of 420.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID16555296
Molecular FormulaC24H24N2O3S
Molecular Weight420.53 g/mol
Exact Mass420.15
IUPAC Name5-[(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
SMILESC#CCOc1ccc(/C=C/c2nc3sc4c(c3c(=O)[nH]2)CCCCC4)cc1OCC
InChIInChI=1S/C24H24N2O3S/c1-3-14-29-18-12-10-16(15-19(18)28-4-2)11-13-21-25-23(27)22-17-8-6-5-7-9-20(17)30-24(22)26-21/h1,10-13,15H,4-9,14H2,2H3,(H,25,26,27)/b13-11+
InChIKeyFSNNHXPPCXSYDE-ACCUITESSA-N
XLogP4.83
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
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
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-[2-(4-fluorophenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4313142
(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-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-3-one
CID 126001325
5-[(E)-2-(3-chloro-4,5-dihydroxyphenyl)ethenyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 135824559
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
5-[(E)-2-naphthalen-1-ylethenyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 22830092

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#CCOc1ccc(/C=C/c2nc3sc4c(c3c(=O)[nH]2)CCCCC4)cc1OCC.
What is the InChIKey of 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?
The InChIKey is FSNNHXPPCXSYDE-ACCUITESSA-N. The full InChI is InChI=1S/C24H24N2O3S/c1-3-14-29-18-12-10-16(15-19(18)28-4-2)11-13-21-25-23(27)22-17-8-6-5-7-9-20(17)30-24(22)26-21/h1,10-13,15H,4-9,14H2,2H3,(H,25,26,27)/b13-11+.
What are the key properties of 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?
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 has a molecular weight of 420.53 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 16555296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).