11-(3-thiophen-2-ylbut-2-enoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C19H20N2O2S — CID 4869566

IUPAC11-(3-thiophen-2-ylbut-2-enoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCC(=CC(=O)N1CC2CC(C1)c1cccc(=O)n1C2)c1cccs1
InChIInChI=1S/C19H20N2O2S/c1-13(17-5-3-7-24-17)8-19(23)20-10-14-9-15(12-20)16-4-2-6-18(22)21(16)11-14/h2-8,14-15H,9-12H2,1H3
InChIKeyYHYBLYWLJWCSBW-UHFFFAOYSA-N
MW340.45 g/mol
LogP2.96
Rot. Bonds2

About 11-(3-thiophen-2-ylbut-2-enoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

11-(3-thiophen-2-ylbut-2-enoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 4869566) has the molecular formula C19H20N2O2S and a molecular weight of 340.45 g/mol. Its IUPAC name is 11-(3-thiophen-2-ylbut-2-enoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name11-(3-thiophen-2-ylbut-2-enoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID4869566
Molecular FormulaC19H20N2O2S
Molecular Weight340.45 g/mol
Exact Mass340.12
IUPAC Name11-(3-thiophen-2-ylbut-2-enoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCC(=CC(=O)N1CC2CC(C1)c1cccc(=O)n1C2)c1cccs1
InChIInChI=1S/C19H20N2O2S/c1-13(17-5-3-7-24-17)8-19(23)20-10-14-9-15(12-20)16-4-2-6-18(22)21(16)11-14/h2-8,14-15H,9-12H2,1H3
InChIKeyYHYBLYWLJWCSBW-UHFFFAOYSA-N
XLogP2.96
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

11-[3-(5-butylthiophen-2-yl)but-2-enoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 4967619
(1R,9R)-11-(2-methylprop-2-enoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 50898091
(1R,9R)-N-methyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 40542666
(1R,9S)-N-methyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 163034267
(1R,9S)-11-(2,2,2-trichloroacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 6574328
(1R,9S)-11-(111C)methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 10655771
6-oxo-N-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
CID 5304884
N-[4-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)sulfonyl]phenyl]thiophene-2-carboxamide
CID 4093570
(1S,9R)-11-[(2S)-2-aminopropanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
CID 44667831
[1-oxo-1-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)propan-2-yl]azanium chloride
CID 44661639
11-ethoxy-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162911611
(1S,9R)-11-(3-aminopropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 907523

Frequently Asked Questions

What is the IUPAC name of 11-(3-thiophen-2-ylbut-2-enoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of 11-(3-thiophen-2-ylbut-2-enoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 4869566) is 11-(3-thiophen-2-ylbut-2-enoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for 11-(3-thiophen-2-ylbut-2-enoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for 11-(3-thiophen-2-ylbut-2-enoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CC(=CC(=O)N1CC2CC(C1)c1cccc(=O)n1C2)c1cccs1.
What is the InChIKey of 11-(3-thiophen-2-ylbut-2-enoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is YHYBLYWLJWCSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2S/c1-13(17-5-3-7-24-17)8-19(23)20-10-14-9-15(12-20)16-4-2-6-18(22)21(16)11-14/h2-8,14-15H,9-12H2,1H3.
What are the key properties of 11-(3-thiophen-2-ylbut-2-enoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
11-(3-thiophen-2-ylbut-2-enoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 340.45 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3-thiophen-2-ylbut-2-enoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 4869566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).