ethyl 2-butyl-3-(thiophene-2-carbonyl)pyrrolo[1,2-a]quinoline-1-carboxylate

C24H23NO3S — CID 102323529

IUPACethyl 2-butyl-3-(thiophene-2-carbonyl)pyrrolo[1,2-a]quinoline-1-carboxylate
SMILESCCCCc1c(C(=O)c2cccs2)c2ccc3ccccc3n2c1C(=O)OCC
InChIInChI=1S/C24H23NO3S/c1-3-5-10-17-21(23(26)20-12-8-15-29-20)19-14-13-16-9-6-7-11-18(16)25(19)22(17)24(27)28-4-2/h6-9,11-15H,3-5,10H2,1-2H3
InChIKeyHBNWXNAPMCMCAW-UHFFFAOYSA-N
MW405.52 g/mol
LogP5.90
Rot. Bonds7

About ethyl 2-butyl-3-(thiophene-2-carbonyl)pyrrolo[1,2-a]quinoline-1-carboxylate

ethyl 2-butyl-3-(thiophene-2-carbonyl)pyrrolo[1,2-a]quinoline-1-carboxylate (PubChem CID 102323529) has the molecular formula C24H23NO3S and a molecular weight of 405.52 g/mol. Its IUPAC name is ethyl 2-butyl-3-(thiophene-2-carbonyl)pyrrolo[1,2-a]quinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-butyl-3-(thiophene-2-carbonyl)pyrrolo[1,2-a]quinoline-1-carboxylate
PubChem CID102323529
Molecular FormulaC24H23NO3S
Molecular Weight405.52 g/mol
Exact Mass405.14
IUPAC Nameethyl 2-butyl-3-(thiophene-2-carbonyl)pyrrolo[1,2-a]quinoline-1-carboxylate
SMILESCCCCc1c(C(=O)c2cccs2)c2ccc3ccccc3n2c1C(=O)OCC
InChIInChI=1S/C24H23NO3S/c1-3-5-10-17-21(23(26)20-12-8-15-29-20)19-14-13-16-9-6-7-11-18(16)25(19)22(17)24(27)28-4-2/h6-9,11-15H,3-5,10H2,1-2H3
InChIKeyHBNWXNAPMCMCAW-UHFFFAOYSA-N
XLogP5.90
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.52
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-butyl-2-methylimidazo[1,2-a]benzimidazol-1-yl)-thiophen-2-ylmethanone
CID 2859585
ethyl 3-hydroxy-1-oxobenzo[f]quinolizine-4-carboxylate
CID 110273598
ethyl 1-benzoyl-2-(4-methoxyphenyl)pyrrolo[1,2-a]quinoline-3-carboxylate
CID 132596232
ethyl 3-benzoyl-2-phenylnaphtho[2,1-e]indolizine-1-carboxylate
CID 132596240
ethyl 3-methyl-4-(thiophene-2-carbonyl)-1H-pyrrole-2-carboxylate
CID 102534196
ethyl 5-chloro-2-hydroxy-3-(thiophene-2-carbonyl)indole-1-carboxylate
CID 136880134
ethyl 4-(2-ethoxy-2-oxoethyl)-3-oxo-4,13-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1,5,7,9,11,14,16,18,20-nonaene-12-carboxylate
CID 139085807
ethyl 1-(4-bromobenzoyl)pyrrolo[1,2-a]quinoline-3-carboxylate
CID 980306
dimethyl 1-benzoylpyrrolo[1,2-a]quinoline-2,3-dicarboxylate
CID 44612996
heptyl thiophene-2-carboxylate
CID 574115
ethyl 1-benzoyl-7-methyl-2-phenylpyrrolo[1,2-a]quinoline-3-carboxylate
CID 132596236
ethyl 4-(1-thiophen-2-ylprop-1-enyl)benzoate
CID 90711977

Frequently Asked Questions

What is the IUPAC name of ethyl 2-butyl-3-(thiophene-2-carbonyl)pyrrolo[1,2-a]quinoline-1-carboxylate?
The IUPAC name of ethyl 2-butyl-3-(thiophene-2-carbonyl)pyrrolo[1,2-a]quinoline-1-carboxylate (CID 102323529) is ethyl 2-butyl-3-(thiophene-2-carbonyl)pyrrolo[1,2-a]quinoline-1-carboxylate.
What is the SMILES notation for ethyl 2-butyl-3-(thiophene-2-carbonyl)pyrrolo[1,2-a]quinoline-1-carboxylate?
The canonical SMILES for ethyl 2-butyl-3-(thiophene-2-carbonyl)pyrrolo[1,2-a]quinoline-1-carboxylate is CCCCc1c(C(=O)c2cccs2)c2ccc3ccccc3n2c1C(=O)OCC.
What is the InChIKey of ethyl 2-butyl-3-(thiophene-2-carbonyl)pyrrolo[1,2-a]quinoline-1-carboxylate?
The InChIKey is HBNWXNAPMCMCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO3S/c1-3-5-10-17-21(23(26)20-12-8-15-29-20)19-14-13-16-9-6-7-11-18(16)25(19)22(17)24(27)28-4-2/h6-9,11-15H,3-5,10H2,1-2H3.
What are the key properties of ethyl 2-butyl-3-(thiophene-2-carbonyl)pyrrolo[1,2-a]quinoline-1-carboxylate?
ethyl 2-butyl-3-(thiophene-2-carbonyl)pyrrolo[1,2-a]quinoline-1-carboxylate has a molecular weight of 405.52 g/mol, XLogP of 5.90, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-butyl-3-(thiophene-2-carbonyl)pyrrolo[1,2-a]quinoline-1-carboxylate is sourced from PubChem (CID 102323529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).