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

C27H21NO3S — CID 139234272

IUPACethyl 3-[5-(4-methylphenyl)thiophene-2-carbonyl]pyrrolo[2,1-a]isoquinoline-1-carboxylate
SMILESCCOC(=O)c1cc(C(=O)c2ccc(-c3ccc(C)cc3)s2)n2ccc3ccccc3c12
InChIInChI=1S/C27H21NO3S/c1-3-31-27(30)21-16-22(28-15-14-18-6-4-5-7-20(18)25(21)28)26(29)24-13-12-23(32-24)19-10-8-17(2)9-11-19/h4-16H,3H2,1-2H3
InChIKeyJXHFFCPMMOQSGO-UHFFFAOYSA-N
MW439.54 g/mol
LogP6.54
Rot. Bonds5

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

ethyl 3-[5-(4-methylphenyl)thiophene-2-carbonyl]pyrrolo[2,1-a]isoquinoline-1-carboxylate (PubChem CID 139234272) has the molecular formula C27H21NO3S and a molecular weight of 439.54 g/mol. Its IUPAC name is ethyl 3-[5-(4-methylphenyl)thiophene-2-carbonyl]pyrrolo[2,1-a]isoquinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[5-(4-methylphenyl)thiophene-2-carbonyl]pyrrolo[2,1-a]isoquinoline-1-carboxylate
PubChem CID139234272
Molecular FormulaC27H21NO3S
Molecular Weight439.54 g/mol
Exact Mass439.12
IUPAC Nameethyl 3-[5-(4-methylphenyl)thiophene-2-carbonyl]pyrrolo[2,1-a]isoquinoline-1-carboxylate
SMILESCCOC(=O)c1cc(C(=O)c2ccc(-c3ccc(C)cc3)s2)n2ccc3ccccc3c12
InChIInChI=1S/C27H21NO3S/c1-3-31-27(30)21-16-22(28-15-14-18-6-4-5-7-20(18)25(21)28)26(29)24-13-12-23(32-24)19-10-8-17(2)9-11-19/h4-16H,3H2,1-2H3
InChIKeyJXHFFCPMMOQSGO-UHFFFAOYSA-N
XLogP6.54
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.54
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-(4-methylphenyl)thiophene-2-carbonyl]pyrrolo[2,1-a]isoquinoline-1-carboxylate?
The IUPAC name of ethyl 3-[5-(4-methylphenyl)thiophene-2-carbonyl]pyrrolo[2,1-a]isoquinoline-1-carboxylate (CID 139234272) is ethyl 3-[5-(4-methylphenyl)thiophene-2-carbonyl]pyrrolo[2,1-a]isoquinoline-1-carboxylate.
What is the SMILES notation for ethyl 3-[5-(4-methylphenyl)thiophene-2-carbonyl]pyrrolo[2,1-a]isoquinoline-1-carboxylate?
The canonical SMILES for ethyl 3-[5-(4-methylphenyl)thiophene-2-carbonyl]pyrrolo[2,1-a]isoquinoline-1-carboxylate is CCOC(=O)c1cc(C(=O)c2ccc(-c3ccc(C)cc3)s2)n2ccc3ccccc3c12.
What is the InChIKey of ethyl 3-[5-(4-methylphenyl)thiophene-2-carbonyl]pyrrolo[2,1-a]isoquinoline-1-carboxylate?
The InChIKey is JXHFFCPMMOQSGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21NO3S/c1-3-31-27(30)21-16-22(28-15-14-18-6-4-5-7-20(18)25(21)28)26(29)24-13-12-23(32-24)19-10-8-17(2)9-11-19/h4-16H,3H2,1-2H3.
What are the key properties of ethyl 3-[5-(4-methylphenyl)thiophene-2-carbonyl]pyrrolo[2,1-a]isoquinoline-1-carboxylate?
ethyl 3-[5-(4-methylphenyl)thiophene-2-carbonyl]pyrrolo[2,1-a]isoquinoline-1-carboxylate has a molecular weight of 439.54 g/mol, XLogP of 6.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-(4-methylphenyl)thiophene-2-carbonyl]pyrrolo[2,1-a]isoquinoline-1-carboxylate is sourced from PubChem (CID 139234272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).