11-[3-(5-butylthiophen-2-yl)but-2-enoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C23H28N2O2S — CID 4967619

IUPAC11-[3-(5-butylthiophen-2-yl)but-2-enoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCCCCc1ccc(C(C)=CC(=O)N2CC3CC(C2)c2cccc(=O)n2C3)s1
InChIInChI=1S/C23H28N2O2S/c1-3-4-6-19-9-10-21(28-19)16(2)11-23(27)24-13-17-12-18(15-24)20-7-5-8-22(26)25(20)14-17/h5,7-11,17-18H,3-4,6,12-15H2,1-2H3
InChIKeySBTLYDQQQBCMPR-UHFFFAOYSA-N
MW396.56 g/mol
LogP4.30
Rot. Bonds5

About 11-[3-(5-butylthiophen-2-yl)but-2-enoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

11-[3-(5-butylthiophen-2-yl)but-2-enoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 4967619) has the molecular formula C23H28N2O2S and a molecular weight of 396.56 g/mol. Its IUPAC name is 11-[3-(5-butylthiophen-2-yl)but-2-enoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name11-[3-(5-butylthiophen-2-yl)but-2-enoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID4967619
Molecular FormulaC23H28N2O2S
Molecular Weight396.56 g/mol
Exact Mass396.19
IUPAC Name11-[3-(5-butylthiophen-2-yl)but-2-enoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCCCCc1ccc(C(C)=CC(=O)N2CC3CC(C2)c2cccc(=O)n2C3)s1
InChIInChI=1S/C23H28N2O2S/c1-3-4-6-19-9-10-21(28-19)16(2)11-23(27)24-13-17-12-18(15-24)20-7-5-8-22(26)25(20)14-17/h5,7-11,17-18H,3-4,6,12-15H2,1-2H3
InChIKeySBTLYDQQQBCMPR-UHFFFAOYSA-N
XLogP4.30
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 54.30
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-thiophen-2-ylbut-2-enoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 4869566
ethyl (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate
CID 162954329
(1R,9S)-11-(3-aminopropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 40650581
(1S)-11-(4-aminobutanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 131664850
11-(naphthalene-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 121084370
(1R,9S)-11-(2,2,2-trichloroacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 6574328
methyl 5-oxo-5-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)pentanoate
CID 5047312
(1R,9S)-11-[(2R)-2-amino-3-methylpentanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 133141902
11-(2-cyclopentylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 121084354
[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
(1S,9R)-11-[(2S)-2-aminopropanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
CID 44667831
11-[3-(furan-2-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 590399

Frequently Asked Questions

What is the IUPAC name of 11-[3-(5-butylthiophen-2-yl)but-2-enoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of 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) is 11-[3-(5-butylthiophen-2-yl)but-2-enoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for 11-[3-(5-butylthiophen-2-yl)but-2-enoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for 11-[3-(5-butylthiophen-2-yl)but-2-enoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CCCCc1ccc(C(C)=CC(=O)N2CC3CC(C2)c2cccc(=O)n2C3)s1.
What is the InChIKey of 11-[3-(5-butylthiophen-2-yl)but-2-enoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is SBTLYDQQQBCMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O2S/c1-3-4-6-19-9-10-21(28-19)16(2)11-23(27)24-13-17-12-18(15-24)20-7-5-8-22(26)25(20)14-17/h5,7-11,17-18H,3-4,6,12-15H2,1-2H3.
What are the key properties of 11-[3-(5-butylthiophen-2-yl)but-2-enoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
11-[3-(5-butylthiophen-2-yl)but-2-enoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 396.56 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[3-(5-butylthiophen-2-yl)but-2-enoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 4967619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).