6-methyl-2-[5-(4-methylidene-3H-quinolin-2-yl)thiophen-2-yl]-5-(prop-2-enylideneamino)hepta-1,5-dien-4-one

C25H24N2OS — CID 134526845

IUPAC6-methyl-2-[5-(4-methylidene-3H-quinolin-2-yl)thiophen-2-yl]-5-(prop-2-enylideneamino)hepta-1,5-dien-4-one
SMILESC=C/C=N/C(C(=O)CC(=C)c1ccc(C2=Nc3ccccc3C(=C)C2)s1)=C(C)C
InChIInChI=1S/C25H24N2OS/c1-6-13-26-25(16(2)3)22(28)15-18(5)23-11-12-24(29-23)21-14-17(4)19-9-7-8-10-20(19)27-21/h6-13H,1,4-5,14-15H2,2-3H3/b26-13+
InChIKeyFLDQYVVQFUGFBC-LGJNPRDNSA-N
MW400.55 g/mol
LogP6.81
Rot. Bonds7

About 6-methyl-2-[5-(4-methylidene-3H-quinolin-2-yl)thiophen-2-yl]-5-(prop-2-enylideneamino)hepta-1,5-dien-4-one

6-methyl-2-[5-(4-methylidene-3H-quinolin-2-yl)thiophen-2-yl]-5-(prop-2-enylideneamino)hepta-1,5-dien-4-one (PubChem CID 134526845) has the molecular formula C25H24N2OS and a molecular weight of 400.55 g/mol. Its IUPAC name is 6-methyl-2-[5-(4-methylidene-3H-quinolin-2-yl)thiophen-2-yl]-5-(prop-2-enylideneamino)hepta-1,5-dien-4-one.

Molecular Properties

Compound Name6-methyl-2-[5-(4-methylidene-3H-quinolin-2-yl)thiophen-2-yl]-5-(prop-2-enylideneamino)hepta-1,5-dien-4-one
PubChem CID134526845
Molecular FormulaC25H24N2OS
Molecular Weight400.55 g/mol
Exact Mass400.16
IUPAC Name6-methyl-2-[5-(4-methylidene-3H-quinolin-2-yl)thiophen-2-yl]-5-(prop-2-enylideneamino)hepta-1,5-dien-4-one
SMILESC=C/C=N/C(C(=O)CC(=C)c1ccc(C2=Nc3ccccc3C(=C)C2)s1)=C(C)C
InChIInChI=1S/C25H24N2OS/c1-6-13-26-25(16(2)3)22(28)15-18(5)23-11-12-24(29-23)21-14-17(4)19-9-7-8-10-20(19)27-21/h6-13H,1,4-5,14-15H2,2-3H3/b26-13+
InChIKeyFLDQYVVQFUGFBC-LGJNPRDNSA-N
XLogP6.81
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.55
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[5-(4-oxo-3H-quinolin-2-yl)thiophen-2-yl]-3H-quinolin-4-one
CID 143872008
1-[5-(2-benzylphenyl)thiophen-2-yl]ethanone
CID 63400476
biphenylene;2-methylprop-2-enoic acid
CID 174864090
(E)-3-amino-N-[2-(3,4-difluorophenyl)phenyl]-2-(prop-2-enylideneamino)but-2-enamide
CID 130390701
4-methyl-1-phenylpent-4-ene-1,3-dione
CID 15683513
2-methyl-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 142012577
2-(2-hydroxy-4-oxopent-2-en-3-yl)indol-3-one
CID 135529289
1-[5-(2-bromophenyl)thiophen-2-yl]ethanone
CID 28818946
5-(4-fluorophenyl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
CID 32977659
1-[5-[2-(morpholin-4-ylmethyl)phenyl]thiophen-2-yl]ethanone
CID 155687565
N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide
CID 59857154
5-[2-(methoxymethyl)phenyl]thiophene-2-carboxylic acid
CID 54965438

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[5-(4-methylidene-3H-quinolin-2-yl)thiophen-2-yl]-5-(prop-2-enylideneamino)hepta-1,5-dien-4-one?
The IUPAC name of 6-methyl-2-[5-(4-methylidene-3H-quinolin-2-yl)thiophen-2-yl]-5-(prop-2-enylideneamino)hepta-1,5-dien-4-one (CID 134526845) is 6-methyl-2-[5-(4-methylidene-3H-quinolin-2-yl)thiophen-2-yl]-5-(prop-2-enylideneamino)hepta-1,5-dien-4-one.
What is the SMILES notation for 6-methyl-2-[5-(4-methylidene-3H-quinolin-2-yl)thiophen-2-yl]-5-(prop-2-enylideneamino)hepta-1,5-dien-4-one?
The canonical SMILES for 6-methyl-2-[5-(4-methylidene-3H-quinolin-2-yl)thiophen-2-yl]-5-(prop-2-enylideneamino)hepta-1,5-dien-4-one is C=C/C=N/C(C(=O)CC(=C)c1ccc(C2=Nc3ccccc3C(=C)C2)s1)=C(C)C.
What is the InChIKey of 6-methyl-2-[5-(4-methylidene-3H-quinolin-2-yl)thiophen-2-yl]-5-(prop-2-enylideneamino)hepta-1,5-dien-4-one?
The InChIKey is FLDQYVVQFUGFBC-LGJNPRDNSA-N. The full InChI is InChI=1S/C25H24N2OS/c1-6-13-26-25(16(2)3)22(28)15-18(5)23-11-12-24(29-23)21-14-17(4)19-9-7-8-10-20(19)27-21/h6-13H,1,4-5,14-15H2,2-3H3/b26-13+.
What are the key properties of 6-methyl-2-[5-(4-methylidene-3H-quinolin-2-yl)thiophen-2-yl]-5-(prop-2-enylideneamino)hepta-1,5-dien-4-one?
6-methyl-2-[5-(4-methylidene-3H-quinolin-2-yl)thiophen-2-yl]-5-(prop-2-enylideneamino)hepta-1,5-dien-4-one has a molecular weight of 400.55 g/mol, XLogP of 6.81, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[5-(4-methylidene-3H-quinolin-2-yl)thiophen-2-yl]-5-(prop-2-enylideneamino)hepta-1,5-dien-4-one is sourced from PubChem (CID 134526845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).