11-(2,4-dimethoxybenzoyl)-4-prop-2-enyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

C21H21N3O4S — CID 42794482

IUPAC11-(2,4-dimethoxybenzoyl)-4-prop-2-enyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESC=CCn1cnc2sc3c(c2c1=O)CCN(C(=O)c1ccc(OC)cc1OC)C3
InChIInChI=1S/C21H21N3O4S/c1-4-8-24-12-22-19-18(21(24)26)15-7-9-23(11-17(15)29-19)20(25)14-6-5-13(27-2)10-16(14)28-3/h4-6,10,12H,1,7-9,11H2,2-3H3
InChIKeyMDZVYCIPEJBAIF-UHFFFAOYSA-N
MW411.48 g/mol
LogP2.86
Rot. Bonds5

About 11-(2,4-dimethoxybenzoyl)-4-prop-2-enyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

11-(2,4-dimethoxybenzoyl)-4-prop-2-enyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 42794482) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is 11-(2,4-dimethoxybenzoyl)-4-prop-2-enyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name11-(2,4-dimethoxybenzoyl)-4-prop-2-enyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
PubChem CID42794482
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name11-(2,4-dimethoxybenzoyl)-4-prop-2-enyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESC=CCn1cnc2sc3c(c2c1=O)CCN(C(=O)c1ccc(OC)cc1OC)C3
InChIInChI=1S/C21H21N3O4S/c1-4-8-24-12-22-19-18(21(24)26)15-7-9-23(11-17(15)29-19)20(25)14-6-5-13(27-2)10-16(14)28-3/h4-6,10,12H,1,7-9,11H2,2-3H3
InChIKeyMDZVYCIPEJBAIF-UHFFFAOYSA-N
XLogP2.86
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 11-(2,4-dimethoxybenzoyl)-4-prop-2-enyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one with MolForge

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Related Compounds

11-(2-fluorobenzoyl)-4-prop-2-enyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 42794478
11-propanoyl-4-prop-2-enyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 42796150
N,N-dimethyl-3-oxo-4-prop-2-enyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxamide
CID 42794486
4-[2-(3,4-dimethoxyphenyl)ethyl]-11-(2-methoxybenzoyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 42795984
11-[(E)-3-phenylprop-2-enoyl]-4-prop-2-enyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 7225723
11-acetyl-4-[2-(4-methoxyphenyl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 7215553
tert-butyl 3-oxo-4-[2-(2,4,6-trimethoxyphenyl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate
CID 155517718
N-butyl-4-[2-(4-methoxyphenyl)ethyl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxamide
CID 42796089
4-[2-(2-methoxyphenyl)ethyl]-N,N-dimethyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxamide
CID 42795648
11-(2,2-diphenylacetyl)-4-[2-(2-methoxyphenyl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 42795639
11-(4-tert-butylbenzoyl)-4-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 7350212
N-(2,4-dimethoxyphenyl)-4-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]butanamide
CID 22333756

Frequently Asked Questions

What is the IUPAC name of 11-(2,4-dimethoxybenzoyl)-4-prop-2-enyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The IUPAC name of 11-(2,4-dimethoxybenzoyl)-4-prop-2-enyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 42794482) is 11-(2,4-dimethoxybenzoyl)-4-prop-2-enyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.
What is the SMILES notation for 11-(2,4-dimethoxybenzoyl)-4-prop-2-enyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The canonical SMILES for 11-(2,4-dimethoxybenzoyl)-4-prop-2-enyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is C=CCn1cnc2sc3c(c2c1=O)CCN(C(=O)c1ccc(OC)cc1OC)C3.
What is the InChIKey of 11-(2,4-dimethoxybenzoyl)-4-prop-2-enyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The InChIKey is MDZVYCIPEJBAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-4-8-24-12-22-19-18(21(24)26)15-7-9-23(11-17(15)29-19)20(25)14-6-5-13(27-2)10-16(14)28-3/h4-6,10,12H,1,7-9,11H2,2-3H3.
What are the key properties of 11-(2,4-dimethoxybenzoyl)-4-prop-2-enyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
11-(2,4-dimethoxybenzoyl)-4-prop-2-enyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one has a molecular weight of 411.48 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2,4-dimethoxybenzoyl)-4-prop-2-enyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 42794482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).