(E)-3-(7-methyltetrazolo[1,5-a]quinolin-4-yl)-1-thiophen-2-ylprop-2-en-1-one

C17H12N4OS — CID 155539501

IUPAC(E)-3-(7-methyltetrazolo[1,5-a]quinolin-4-yl)-1-thiophen-2-ylprop-2-en-1-one
SMILESCc1ccc2c(c1)cc(/C=C/C(=O)c1cccs1)c1nnnn12
InChIInChI=1S/C17H12N4OS/c1-11-4-6-14-13(9-11)10-12(17-18-19-20-21(14)17)5-7-15(22)16-3-2-8-23-16/h2-10H,1H3/b7-5+
InChIKeyBLWBMOKWBKOOJC-FNORWQNLSA-N
MW320.38 g/mol
LogP3.54
Rot. Bonds3

About (E)-3-(7-methyltetrazolo[1,5-a]quinolin-4-yl)-1-thiophen-2-ylprop-2-en-1-one

(E)-3-(7-methyltetrazolo[1,5-a]quinolin-4-yl)-1-thiophen-2-ylprop-2-en-1-one (PubChem CID 155539501) has the molecular formula C17H12N4OS and a molecular weight of 320.38 g/mol. Its IUPAC name is (E)-3-(7-methyltetrazolo[1,5-a]quinolin-4-yl)-1-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(7-methyltetrazolo[1,5-a]quinolin-4-yl)-1-thiophen-2-ylprop-2-en-1-one
PubChem CID155539501
Molecular FormulaC17H12N4OS
Molecular Weight320.38 g/mol
Exact Mass320.07
IUPAC Name(E)-3-(7-methyltetrazolo[1,5-a]quinolin-4-yl)-1-thiophen-2-ylprop-2-en-1-one
SMILESCc1ccc2c(c1)cc(/C=C/C(=O)c1cccs1)c1nnnn12
InChIInChI=1S/C17H12N4OS/c1-11-4-6-14-13(9-11)10-12(17-18-19-20-21(14)17)5-7-15(22)16-3-2-8-23-16/h2-10H,1H3/b7-5+
InChIKeyBLWBMOKWBKOOJC-FNORWQNLSA-N
XLogP3.54
TPSA60.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.38
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-3-methyl-1-(2-methylphenyl)-6-(thiophen-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxamide
CID 2409032
N-(6-methyl-1-propylpyrazolo[3,4-b]quinolin-3-yl)thiophene-2-carboxamide
CID 1402347
N-(8-methyl-1-propylpyrazolo[3,4-b]quinolin-3-yl)thiophene-2-carboxamide
CID 1414959
N-(1-ethyl-1H-pyrazolo[3,4-b]quinolin-3-yl)-2-thiophenecarboxamide
CID 947170
1-Thiophen-2-yl-2-(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)-ethanone
CID 1153357
1-Thiophen-2-yl-2-(4,8,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)-ethanone
CID 1153539
1-Thiophen-2-yl-2-(4,6,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)-ethanone
CID 1173198
2-[(5-Tert-butyl-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-1-(thiophen-2-yl)ethanone
CID 4418966
2-((2,5-Dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)thio)-1-(thiophen-2-yl)ethanone
CID 4601686
N-[1-(2-methylpropyl)pyrazolo[3,4-b]quinolin-3-yl]thiophene-2-carboxamide
CID 2005844
1-Phenyl-2-[(5,7,9-trimethyl[1,2,4]triazolo[4,3-a]quinolin-1-yl)thio]ethanone
CID 16015193
N-(1-butylpyrazolo[3,4-b]quinolin-3-yl)thiophene-2-carboxamide
CID 662537

Frequently Asked Questions

What is the IUPAC name of (E)-3-(7-methyltetrazolo[1,5-a]quinolin-4-yl)-1-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-3-(7-methyltetrazolo[1,5-a]quinolin-4-yl)-1-thiophen-2-ylprop-2-en-1-one (CID 155539501) is (E)-3-(7-methyltetrazolo[1,5-a]quinolin-4-yl)-1-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(7-methyltetrazolo[1,5-a]quinolin-4-yl)-1-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-(7-methyltetrazolo[1,5-a]quinolin-4-yl)-1-thiophen-2-ylprop-2-en-1-one is Cc1ccc2c(c1)cc(/C=C/C(=O)c1cccs1)c1nnnn12.
What is the InChIKey of (E)-3-(7-methyltetrazolo[1,5-a]quinolin-4-yl)-1-thiophen-2-ylprop-2-en-1-one?
The InChIKey is BLWBMOKWBKOOJC-FNORWQNLSA-N. The full InChI is InChI=1S/C17H12N4OS/c1-11-4-6-14-13(9-11)10-12(17-18-19-20-21(14)17)5-7-15(22)16-3-2-8-23-16/h2-10H,1H3/b7-5+.
What are the key properties of (E)-3-(7-methyltetrazolo[1,5-a]quinolin-4-yl)-1-thiophen-2-ylprop-2-en-1-one?
(E)-3-(7-methyltetrazolo[1,5-a]quinolin-4-yl)-1-thiophen-2-ylprop-2-en-1-one has a molecular weight of 320.38 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(7-methyltetrazolo[1,5-a]quinolin-4-yl)-1-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 155539501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).