[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C18H21NO3S — CID 2563677

IUPAC[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2csc3c2CCCC3)c(C)n1C
InChIInChI=1S/C18H21NO3S/c1-11-8-14(12(2)19(11)3)16(20)9-22-18(21)15-10-23-17-7-5-4-6-13(15)17/h8,10H,4-7,9H2,1-3H3
InChIKeyAFOVQNNGIWWVTI-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.62
Rot. Bonds4

About [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 2563677) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID2563677
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Name[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2csc3c2CCCC3)c(C)n1C
InChIInChI=1S/C18H21NO3S/c1-11-8-14(12(2)19(11)3)16(20)9-22-18(21)15-10-23-17-7-5-4-6-13(15)17/h8,10H,4-7,9H2,1-3H3
InChIKeyAFOVQNNGIWWVTI-UHFFFAOYSA-N
XLogP3.62
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 2563677) is [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is Cc1cc(C(=O)COC(=O)c2csc3c2CCCC3)c(C)n1C.
What is the InChIKey of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is AFOVQNNGIWWVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-11-8-14(12(2)19(11)3)16(20)9-22-18(21)15-10-23-17-7-5-4-6-13(15)17/h8,10H,4-7,9H2,1-3H3.
What are the key properties of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 331.44 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 2563677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).