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

C21H19N3O2S — CID 7225723

IUPAC11-[(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
SMILESC=CCn1cnc2sc3c(c2c1=O)CCN(C(=O)/C=C/c1ccccc1)C3
InChIInChI=1S/C21H19N3O2S/c1-2-11-24-14-22-20-19(21(24)26)16-10-12-23(13-17(16)27-20)18(25)9-8-15-6-4-3-5-7-15/h2-9,14H,1,10-13H2/b9-8+
InChIKeyDPNLIMGBDDBUCG-CMDGGOBGSA-N
MW377.47 g/mol
LogP3.24
Rot. Bonds4

About 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

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 (PubChem CID 7225723) has the molecular formula C21H19N3O2S and a molecular weight of 377.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name11-[(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
PubChem CID7225723
Molecular FormulaC21H19N3O2S
Molecular Weight377.47 g/mol
Exact Mass377.12
IUPAC Name11-[(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
SMILESC=CCn1cnc2sc3c(c2c1=O)CCN(C(=O)/C=C/c1ccccc1)C3
InChIInChI=1S/C21H19N3O2S/c1-2-11-24-14-22-20-19(21(24)26)16-10-12-23(13-17(16)27-20)18(25)9-8-15-6-4-3-5-7-15/h2-9,14H,1,10-13H2/b9-8+
InChIKeyDPNLIMGBDDBUCG-CMDGGOBGSA-N
XLogP3.24
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
3-[(E)-3-phenylprop-2-enyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 16571131
11-(3-phenylpropanoyl)-4-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 7415556
11-(3-chloro-2,2-dimethylpropanoyl)-4-[(4-phenylphenyl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 42794495
4-[2-(dimethylamino)ethyl]-11-(3,3-dimethylbutanoyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 42794432
2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)-N-phenyl-N-prop-2-enylacetamide
CID 8576857
tert-butyl 4-[2-(2-fluorophenyl)ethyl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate
CID 155534154
11-(2-fluorobenzoyl)-4-[(4-fluorophenyl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 42794463
3-phenacyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 735220

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCn1cnc2sc3c(c2c1=O)CCN(C(=O)/C=C/c1ccccc1)C3.
What is the InChIKey of 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?
The InChIKey is DPNLIMGBDDBUCG-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H19N3O2S/c1-2-11-24-14-22-20-19(21(24)26)16-10-12-23(13-17(16)27-20)18(25)9-8-15-6-4-3-5-7-15/h2-9,14H,1,10-13H2/b9-8+.
What are the key properties of 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?
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 has a molecular weight of 377.47 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 7225723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).