1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(7-methoxy-4-methylquinolin-2-yl)sulfanylethanone

C22H26N2O3S — CID 2096854

IUPAC1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(7-methoxy-4-methylquinolin-2-yl)sulfanylethanone
SMILESCOCCn1c(C)cc(C(=O)CSc2cc(C)c3ccc(OC)cc3n2)c1C
InChIInChI=1S/C22H26N2O3S/c1-14-10-22(23-20-12-17(27-5)6-7-18(14)20)28-13-21(25)19-11-15(2)24(16(19)3)8-9-26-4/h6-7,10-12H,8-9,13H2,1-5H3
InChIKeyIBKRBUCQVIJLPL-UHFFFAOYSA-N
MW398.53 g/mol
LogP4.59
Rot. Bonds8

About 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(7-methoxy-4-methylquinolin-2-yl)sulfanylethanone

1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(7-methoxy-4-methylquinolin-2-yl)sulfanylethanone (PubChem CID 2096854) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(7-methoxy-4-methylquinolin-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(7-methoxy-4-methylquinolin-2-yl)sulfanylethanone
PubChem CID2096854
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC Name1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(7-methoxy-4-methylquinolin-2-yl)sulfanylethanone
SMILESCOCCn1c(C)cc(C(=O)CSc2cc(C)c3ccc(OC)cc3n2)c1C
InChIInChI=1S/C22H26N2O3S/c1-14-10-22(23-20-12-17(27-5)6-7-18(14)20)28-13-21(25)19-11-15(2)24(16(19)3)8-9-26-4/h6-7,10-12H,8-9,13H2,1-5H3
InChIKeyIBKRBUCQVIJLPL-UHFFFAOYSA-N
XLogP4.59
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(7-methoxy-4-methylquinolin-2-yl)sulfanylethanone with MolForge

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Related Compounds

2-(7-Methoxy-4-methylquinolin-2-yl)sulfanyl-1-morpholin-4-ylethanone
CID 2087886
2-(3-Ethyl-7-methoxy-quinolin-2-ylsulfanyl)-1-[4-(furan-2-carbonyl)-piperazin-1-yl]-ethanone
CID 3208095
N-butyl-7-methoxy-N-methyl-2-thieno[2,3-b]quinolinecarboxamide
CID 9550196
4-[(7-Methoxy-4-methylquinolin-2-yl)sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
CID 727693
2-(7-methoxy-4-phenylquinolin-2-yl)sulfanyl-N,N-dimethylacetamide
CID 2081497
N-(2-methoxyethyl)-2-(7-methoxy-4-phenylquinolin-2-yl)sulfanylacetamide
CID 2084877
3-[(7-Methoxy-4-methylquinolin-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 2085879
2-[[2-(7-Methoxy-4-phenylquinolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxamide
CID 16319066
[2-(4-Methoxyphenyl)-8-thiophen-2-ylquinolin-4-yl]-morpholin-4-ylmethanone
CID 162653357
2-(7-methoxy-4-methylquinolin-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)acetamide
CID 3922161
1-(4-Fluorophenyl)-2-((7-methoxy-4-methylquinolin-2-yl)thio)ethanone
CID 4201060
2-[(7-Methoxy-4-methylquinolin-2-yl)sulfanyl]-1-(4-phenoxyphenyl)ethan-1-one
CID 1284759

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(7-methoxy-4-methylquinolin-2-yl)sulfanylethanone?
The IUPAC name of 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(7-methoxy-4-methylquinolin-2-yl)sulfanylethanone (CID 2096854) is 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(7-methoxy-4-methylquinolin-2-yl)sulfanylethanone.
What is the SMILES notation for 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(7-methoxy-4-methylquinolin-2-yl)sulfanylethanone?
The canonical SMILES for 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(7-methoxy-4-methylquinolin-2-yl)sulfanylethanone is COCCn1c(C)cc(C(=O)CSc2cc(C)c3ccc(OC)cc3n2)c1C.
What is the InChIKey of 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(7-methoxy-4-methylquinolin-2-yl)sulfanylethanone?
The InChIKey is IBKRBUCQVIJLPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3S/c1-14-10-22(23-20-12-17(27-5)6-7-18(14)20)28-13-21(25)19-11-15(2)24(16(19)3)8-9-26-4/h6-7,10-12H,8-9,13H2,1-5H3.
What are the key properties of 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(7-methoxy-4-methylquinolin-2-yl)sulfanylethanone?
1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(7-methoxy-4-methylquinolin-2-yl)sulfanylethanone has a molecular weight of 398.53 g/mol, XLogP of 4.59, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(7-methoxy-4-methylquinolin-2-yl)sulfanylethanone is sourced from PubChem (CID 2096854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).