2-(7-methoxy-4-phenylquinolin-2-yl)sulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone

C25H24N2O2S — CID 7175108

IUPAC2-(7-methoxy-4-phenylquinolin-2-yl)sulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
SMILESCOc1ccc2c(-c3ccccc3)cc(SCC(=O)c3cc(C)n(C)c3C)nc2c1
InChIInChI=1S/C25H24N2O2S/c1-16-12-21(17(2)27(16)3)24(28)15-30-25-14-22(18-8-6-5-7-9-18)20-11-10-19(29-4)13-23(20)26-25/h5-14H,15H2,1-4H3
InChIKeyVPGHNPBWBZTPBN-UHFFFAOYSA-N
MW416.55 g/mol
LogP5.84
Rot. Bonds6

About 2-(7-methoxy-4-phenylquinolin-2-yl)sulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone

2-(7-methoxy-4-phenylquinolin-2-yl)sulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone (PubChem CID 7175108) has the molecular formula C25H24N2O2S and a molecular weight of 416.55 g/mol. Its IUPAC name is 2-(7-methoxy-4-phenylquinolin-2-yl)sulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-(7-methoxy-4-phenylquinolin-2-yl)sulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
PubChem CID7175108
Molecular FormulaC25H24N2O2S
Molecular Weight416.55 g/mol
Exact Mass416.16
IUPAC Name2-(7-methoxy-4-phenylquinolin-2-yl)sulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
SMILESCOc1ccc2c(-c3ccccc3)cc(SCC(=O)c3cc(C)n(C)c3C)nc2c1
InChIInChI=1S/C25H24N2O2S/c1-16-12-21(17(2)27(16)3)24(28)15-30-25-14-22(18-8-6-5-7-9-18)20-11-10-19(29-4)13-23(20)26-25/h5-14H,15H2,1-4H3
InChIKeyVPGHNPBWBZTPBN-UHFFFAOYSA-N
XLogP5.84
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.55
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(7-methoxy-4-phenylquinolin-2-yl)sulfanyl-N-[(2S)-pentan-2-yl]acetamide
CID 7175103
(2R)-2-(7-methoxy-4-phenylquinolin-2-yl)sulfanyl-2-phenylacetamide
CID 42488590
2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 2086419
2-(7-methoxy-4-phenylquinolin-2-yl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 17402158
2-ethanimidoyl-4-(7-methoxy-4-phenylquinolin-2-yl)sulfanyl-3-oxobutanenitrile
CID 7246005
2-(7-methoxy-4-phenylquinolin-2-yl)sulfanyl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 24677995
N-(1,1-dioxothiolan-3-yl)-2-(7-methoxy-4-phenylquinolin-2-yl)sulfanylacetamide
CID 4876405
(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(7-methoxy-4-phenylquinolin-2-yl)sulfanylbut-2-enenitrile
CID 135599332
6-[(7-methoxy-4-phenylquinolin-2-yl)sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
CID 42577119
2-naphthalen-2-ylsulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 7402831
2-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one
CID 3538467
2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 3641827

Frequently Asked Questions

What is the IUPAC name of 2-(7-methoxy-4-phenylquinolin-2-yl)sulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The IUPAC name of 2-(7-methoxy-4-phenylquinolin-2-yl)sulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone (CID 7175108) is 2-(7-methoxy-4-phenylquinolin-2-yl)sulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone.
What is the SMILES notation for 2-(7-methoxy-4-phenylquinolin-2-yl)sulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The canonical SMILES for 2-(7-methoxy-4-phenylquinolin-2-yl)sulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone is COc1ccc2c(-c3ccccc3)cc(SCC(=O)c3cc(C)n(C)c3C)nc2c1.
What is the InChIKey of 2-(7-methoxy-4-phenylquinolin-2-yl)sulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The InChIKey is VPGHNPBWBZTPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O2S/c1-16-12-21(17(2)27(16)3)24(28)15-30-25-14-22(18-8-6-5-7-9-18)20-11-10-19(29-4)13-23(20)26-25/h5-14H,15H2,1-4H3.
What are the key properties of 2-(7-methoxy-4-phenylquinolin-2-yl)sulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
2-(7-methoxy-4-phenylquinolin-2-yl)sulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone has a molecular weight of 416.55 g/mol, XLogP of 5.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methoxy-4-phenylquinolin-2-yl)sulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone is sourced from PubChem (CID 7175108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).