ethyl 3-[5-(4-methoxyphenyl)thiophene-2-carbonyl]pyrrolo[2,1-a]isoquinoline-1-carboxylate

C27H21NO4S — CID 139234271

IUPACethyl 3-[5-(4-methoxyphenyl)thiophene-2-carbonyl]pyrrolo[2,1-a]isoquinoline-1-carboxylate
SMILESCCOC(=O)c1cc(C(=O)c2ccc(-c3ccc(OC)cc3)s2)n2ccc3ccccc3c12
InChIInChI=1S/C27H21NO4S/c1-3-32-27(30)21-16-22(28-15-14-17-6-4-5-7-20(17)25(21)28)26(29)24-13-12-23(33-24)18-8-10-19(31-2)11-9-18/h4-16H,3H2,1-2H3
InChIKeyFJZZNQCOFBIMGR-UHFFFAOYSA-N
MW455.54 g/mol
LogP6.24
Rot. Bonds6

About ethyl 3-[5-(4-methoxyphenyl)thiophene-2-carbonyl]pyrrolo[2,1-a]isoquinoline-1-carboxylate

ethyl 3-[5-(4-methoxyphenyl)thiophene-2-carbonyl]pyrrolo[2,1-a]isoquinoline-1-carboxylate (PubChem CID 139234271) has the molecular formula C27H21NO4S and a molecular weight of 455.54 g/mol. Its IUPAC name is ethyl 3-[5-(4-methoxyphenyl)thiophene-2-carbonyl]pyrrolo[2,1-a]isoquinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[5-(4-methoxyphenyl)thiophene-2-carbonyl]pyrrolo[2,1-a]isoquinoline-1-carboxylate
PubChem CID139234271
Molecular FormulaC27H21NO4S
Molecular Weight455.54 g/mol
Exact Mass455.12
IUPAC Nameethyl 3-[5-(4-methoxyphenyl)thiophene-2-carbonyl]pyrrolo[2,1-a]isoquinoline-1-carboxylate
SMILESCCOC(=O)c1cc(C(=O)c2ccc(-c3ccc(OC)cc3)s2)n2ccc3ccccc3c12
InChIInChI=1S/C27H21NO4S/c1-3-32-27(30)21-16-22(28-15-14-17-6-4-5-7-20(17)25(21)28)26(29)24-13-12-23(33-24)18-8-10-19(31-2)11-9-18/h4-16H,3H2,1-2H3
InChIKeyFJZZNQCOFBIMGR-UHFFFAOYSA-N
XLogP6.24
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.54
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-(5-thiophen-3-ylthiophene-2-carbonyl)pyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 139234273
ethyl 3-(5-bromothiophene-2-carbonyl)pyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 139234268
3-(5-phenylthiophene-2-carbonyl)pyrrolo[2,1-a]isoquinoline-1-carbonitrile
CID 139234262
ethyl 7-amino-3-(4-methoxybenzoyl)indolizine-1-carboxylate
CID 171462969
ethyl 7-benzoyl-3-(3-methoxybenzoyl)indolizine-1-carboxylate
CID 4052671
1-[3-(3,4,5-trimethoxybenzoyl)pyrrolo[2,1-a]isoquinolin-1-yl]ethanone
CID 171714424
ethyl 7-methoxy-1-(4-phenylbenzoyl)pyrrolo[1,2-a]quinoline-3-carboxylate
CID 45051074
methyl 3-(1-methoxycarbonylpyrrolo[2,1-a]isoquinolin-3-yl)pyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 25189390
1-(1-propanoylpyrrolo[2,1-a]isoquinolin-3-yl)propan-1-one
CID 164946208
diethyl 6-methoxyazulene-1,3-dicarboxylate
CID 101063451
ethyl 7-methoxy-1-(naphthalene-2-carbonyl)pyrrolo[1,2-a]quinoline-3-carboxylate
CID 4188647
ethyl 3-(4-methoxybenzoyl)-7-(trifluoromethyl)indolizine-1-carboxylate
CID 170530629

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-(4-methoxyphenyl)thiophene-2-carbonyl]pyrrolo[2,1-a]isoquinoline-1-carboxylate?
The IUPAC name of ethyl 3-[5-(4-methoxyphenyl)thiophene-2-carbonyl]pyrrolo[2,1-a]isoquinoline-1-carboxylate (CID 139234271) is ethyl 3-[5-(4-methoxyphenyl)thiophene-2-carbonyl]pyrrolo[2,1-a]isoquinoline-1-carboxylate.
What is the SMILES notation for ethyl 3-[5-(4-methoxyphenyl)thiophene-2-carbonyl]pyrrolo[2,1-a]isoquinoline-1-carboxylate?
The canonical SMILES for ethyl 3-[5-(4-methoxyphenyl)thiophene-2-carbonyl]pyrrolo[2,1-a]isoquinoline-1-carboxylate is CCOC(=O)c1cc(C(=O)c2ccc(-c3ccc(OC)cc3)s2)n2ccc3ccccc3c12.
What is the InChIKey of ethyl 3-[5-(4-methoxyphenyl)thiophene-2-carbonyl]pyrrolo[2,1-a]isoquinoline-1-carboxylate?
The InChIKey is FJZZNQCOFBIMGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21NO4S/c1-3-32-27(30)21-16-22(28-15-14-17-6-4-5-7-20(17)25(21)28)26(29)24-13-12-23(33-24)18-8-10-19(31-2)11-9-18/h4-16H,3H2,1-2H3.
What are the key properties of ethyl 3-[5-(4-methoxyphenyl)thiophene-2-carbonyl]pyrrolo[2,1-a]isoquinoline-1-carboxylate?
ethyl 3-[5-(4-methoxyphenyl)thiophene-2-carbonyl]pyrrolo[2,1-a]isoquinoline-1-carboxylate has a molecular weight of 455.54 g/mol, XLogP of 6.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-(4-methoxyphenyl)thiophene-2-carbonyl]pyrrolo[2,1-a]isoquinoline-1-carboxylate is sourced from PubChem (CID 139234271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).