2-methyl-2-[4-(8-pyridin-3-yl-1,3-dihydrothieno[3,4-c]quinolin-1-yl)phenyl]propanenitrile

C26H21N3S — CID 58412507

IUPAC2-methyl-2-[4-(8-pyridin-3-yl-1,3-dihydrothieno[3,4-c]quinolin-1-yl)phenyl]propanenitrile
SMILESCC(C)(C#N)c1ccc(C2SCc3cnc4ccc(-c5cccnc5)cc4c32)cc1
InChIInChI=1S/C26H21N3S/c1-26(2,16-27)21-8-5-17(6-9-21)25-24-20(15-30-25)14-29-23-10-7-18(12-22(23)24)19-4-3-11-28-13-19/h3-14,25H,15H2,1-2H3
InChIKeyDDRRHJOCTXVPGQ-UHFFFAOYSA-N
MW407.54 g/mol
LogP6.43
Rot. Bonds3

About 2-methyl-2-[4-(8-pyridin-3-yl-1,3-dihydrothieno[3,4-c]quinolin-1-yl)phenyl]propanenitrile

2-methyl-2-[4-(8-pyridin-3-yl-1,3-dihydrothieno[3,4-c]quinolin-1-yl)phenyl]propanenitrile (PubChem CID 58412507) has the molecular formula C26H21N3S and a molecular weight of 407.54 g/mol. Its IUPAC name is 2-methyl-2-[4-(8-pyridin-3-yl-1,3-dihydrothieno[3,4-c]quinolin-1-yl)phenyl]propanenitrile.

Molecular Properties

Compound Name2-methyl-2-[4-(8-pyridin-3-yl-1,3-dihydrothieno[3,4-c]quinolin-1-yl)phenyl]propanenitrile
PubChem CID58412507
Molecular FormulaC26H21N3S
Molecular Weight407.54 g/mol
Exact Mass407.15
IUPAC Name2-methyl-2-[4-(8-pyridin-3-yl-1,3-dihydrothieno[3,4-c]quinolin-1-yl)phenyl]propanenitrile
SMILESCC(C)(C#N)c1ccc(C2SCc3cnc4ccc(-c5cccnc5)cc4c32)cc1
InChIInChI=1S/C26H21N3S/c1-26(2,16-27)21-8-5-17(6-9-21)25-24-20(15-30-25)14-29-23-10-7-18(12-22(23)24)19-4-3-11-28-13-19/h3-14,25H,15H2,1-2H3
InChIKeyDDRRHJOCTXVPGQ-UHFFFAOYSA-N
XLogP6.43
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.54
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(3-ethyl-2-oxo-8-pyridin-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile
CID 11978438
2-methyl-2-[4-[8-(6-methyl-3-pyridinyl)-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile
CID 58412287
2,2-dimethyl-3-[4-[2-(8-pyridin-3-yl-1,3-dihydro-[1,2]oxazolo[3,4-c]quinolin-1-yl)ethyl]phenyl]propanenitrile
CID 143915950
2-methyl-2-[4-[3-methyl-8-(6-methyl-3-pyridinyl)pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile
CID 58412483
2-methyl-2-[4-[8-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile
CID 58412285
2-methyl-2-[4-[8-[3-(pyridin-4-ylamino)phenyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile
CID 58412414
2-methyl-2-[4-[2-methyl-8-(2-pyridin-3-ylethynyl)imidazo[4,5-c]quinolin-1-yl]phenyl]propanenitrile
CID 24882589
2-methyl-2-[4-[2-methyl-8-(2-pyridin-3-ylethynyl)pyrrolo[3,2-c]quinolin-1-yl]phenyl]propanenitrile
CID 159997464
2-[4-[8-(4-aminophenyl)-2-methylimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile
CID 175554808
5-[1-[4-(2-cyanopropan-2-yl)phenyl]-3-methylpyrazolo[3,4-c]quinolin-8-yl]pyridine-3-carbonitrile
CID 44595762
16-(4-tert-butylphenyl)-12-methyl-4-pyridin-3-yl-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaene
CID 140886680
2-methyl-2-[4-[3-methyl-8-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile
CID 58412387

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-(8-pyridin-3-yl-1,3-dihydrothieno[3,4-c]quinolin-1-yl)phenyl]propanenitrile?
The IUPAC name of 2-methyl-2-[4-(8-pyridin-3-yl-1,3-dihydrothieno[3,4-c]quinolin-1-yl)phenyl]propanenitrile (CID 58412507) is 2-methyl-2-[4-(8-pyridin-3-yl-1,3-dihydrothieno[3,4-c]quinolin-1-yl)phenyl]propanenitrile.
What is the SMILES notation for 2-methyl-2-[4-(8-pyridin-3-yl-1,3-dihydrothieno[3,4-c]quinolin-1-yl)phenyl]propanenitrile?
The canonical SMILES for 2-methyl-2-[4-(8-pyridin-3-yl-1,3-dihydrothieno[3,4-c]quinolin-1-yl)phenyl]propanenitrile is CC(C)(C#N)c1ccc(C2SCc3cnc4ccc(-c5cccnc5)cc4c32)cc1.
What is the InChIKey of 2-methyl-2-[4-(8-pyridin-3-yl-1,3-dihydrothieno[3,4-c]quinolin-1-yl)phenyl]propanenitrile?
The InChIKey is DDRRHJOCTXVPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3S/c1-26(2,16-27)21-8-5-17(6-9-21)25-24-20(15-30-25)14-29-23-10-7-18(12-22(23)24)19-4-3-11-28-13-19/h3-14,25H,15H2,1-2H3.
What are the key properties of 2-methyl-2-[4-(8-pyridin-3-yl-1,3-dihydrothieno[3,4-c]quinolin-1-yl)phenyl]propanenitrile?
2-methyl-2-[4-(8-pyridin-3-yl-1,3-dihydrothieno[3,4-c]quinolin-1-yl)phenyl]propanenitrile has a molecular weight of 407.54 g/mol, XLogP of 6.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-(8-pyridin-3-yl-1,3-dihydrothieno[3,4-c]quinolin-1-yl)phenyl]propanenitrile is sourced from PubChem (CID 58412507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).