ethyl 3-(5-thiophen-3-ylthiophene-2-carbonyl)pyrrolo[2,1-a]isoquinoline-1-carboxylate

C24H17NO3S2 — CID 139234273

IUPACethyl 3-(5-thiophen-3-ylthiophene-2-carbonyl)pyrrolo[2,1-a]isoquinoline-1-carboxylate
SMILESCCOC(=O)c1cc(C(=O)c2ccc(-c3ccsc3)s2)n2ccc3ccccc3c12
InChIInChI=1S/C24H17NO3S2/c1-2-28-24(27)18-13-19(25-11-9-15-5-3-4-6-17(15)22(18)25)23(26)21-8-7-20(30-21)16-10-12-29-14-16/h3-14H,2H2,1H3
InChIKeyLXBGEVFLTSRXTH-UHFFFAOYSA-N
MW431.54 g/mol
LogP6.29
Rot. Bonds5

About ethyl 3-(5-thiophen-3-ylthiophene-2-carbonyl)pyrrolo[2,1-a]isoquinoline-1-carboxylate

ethyl 3-(5-thiophen-3-ylthiophene-2-carbonyl)pyrrolo[2,1-a]isoquinoline-1-carboxylate (PubChem CID 139234273) has the molecular formula C24H17NO3S2 and a molecular weight of 431.54 g/mol. Its IUPAC name is ethyl 3-(5-thiophen-3-ylthiophene-2-carbonyl)pyrrolo[2,1-a]isoquinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(5-thiophen-3-ylthiophene-2-carbonyl)pyrrolo[2,1-a]isoquinoline-1-carboxylate
PubChem CID139234273
Molecular FormulaC24H17NO3S2
Molecular Weight431.54 g/mol
Exact Mass431.06
IUPAC Nameethyl 3-(5-thiophen-3-ylthiophene-2-carbonyl)pyrrolo[2,1-a]isoquinoline-1-carboxylate
SMILESCCOC(=O)c1cc(C(=O)c2ccc(-c3ccsc3)s2)n2ccc3ccccc3c12
InChIInChI=1S/C24H17NO3S2/c1-2-28-24(27)18-13-19(25-11-9-15-5-3-4-6-17(15)22(18)25)23(26)21-8-7-20(30-21)16-10-12-29-14-16/h3-14H,2H2,1H3
InChIKeyLXBGEVFLTSRXTH-UHFFFAOYSA-N
XLogP6.29
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.54
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 3-(5-thiophen-3-ylthiophene-2-carbonyl)pyrrolo[2,1-a]isoquinoline-1-carboxylate with MolForge

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Related Compounds

ethyl 3-[5-(4-methoxyphenyl)thiophene-2-carbonyl]pyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 139234271
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
1-(1-propanoylpyrrolo[2,1-a]isoquinolin-3-yl)propan-1-one
CID 164946208
1-[3-(3,4,5-trimethoxybenzoyl)pyrrolo[2,1-a]isoquinolin-1-yl]ethanone
CID 171714424
methyl 3-chloropyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 102287162
methyl 3-(1-methoxycarbonylpyrrolo[2,1-a]isoquinolin-3-yl)pyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 25189390
methyl 3-phenylpyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 102287158
ethyl 3-oxothioxanthene-1-carboxylate
CID 141217034
ethyl 3-(3,4,5-trimethoxybenzoyl)naphtho[2,1-e]indolizine-1-carboxylate
CID 168677969
ethyl 7-(thiophene-2-carbonyl)-3-thiophen-2-ylpyrrolo[1,2-c]pyrimidine-5-carboxylate
CID 4160728
ethyl 2-[(1-oxoisothiochromene-3-carbonyl)amino]benzoate
CID 20896755

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(5-thiophen-3-ylthiophene-2-carbonyl)pyrrolo[2,1-a]isoquinoline-1-carboxylate?
The IUPAC name of ethyl 3-(5-thiophen-3-ylthiophene-2-carbonyl)pyrrolo[2,1-a]isoquinoline-1-carboxylate (CID 139234273) is ethyl 3-(5-thiophen-3-ylthiophene-2-carbonyl)pyrrolo[2,1-a]isoquinoline-1-carboxylate.
What is the SMILES notation for ethyl 3-(5-thiophen-3-ylthiophene-2-carbonyl)pyrrolo[2,1-a]isoquinoline-1-carboxylate?
The canonical SMILES for ethyl 3-(5-thiophen-3-ylthiophene-2-carbonyl)pyrrolo[2,1-a]isoquinoline-1-carboxylate is CCOC(=O)c1cc(C(=O)c2ccc(-c3ccsc3)s2)n2ccc3ccccc3c12.
What is the InChIKey of ethyl 3-(5-thiophen-3-ylthiophene-2-carbonyl)pyrrolo[2,1-a]isoquinoline-1-carboxylate?
The InChIKey is LXBGEVFLTSRXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17NO3S2/c1-2-28-24(27)18-13-19(25-11-9-15-5-3-4-6-17(15)22(18)25)23(26)21-8-7-20(30-21)16-10-12-29-14-16/h3-14H,2H2,1H3.
What are the key properties of ethyl 3-(5-thiophen-3-ylthiophene-2-carbonyl)pyrrolo[2,1-a]isoquinoline-1-carboxylate?
ethyl 3-(5-thiophen-3-ylthiophene-2-carbonyl)pyrrolo[2,1-a]isoquinoline-1-carboxylate has a molecular weight of 431.54 g/mol, XLogP of 6.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(5-thiophen-3-ylthiophene-2-carbonyl)pyrrolo[2,1-a]isoquinoline-1-carboxylate is sourced from PubChem (CID 139234273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).