[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate

C18H21NO3S — CID 7623562

IUPAC[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
SMILESCCn1c(C)cc(C(=O)COC(=O)c2cc3c(s2)CCC3)c1C
InChIInChI=1S/C18H21NO3S/c1-4-19-11(2)8-14(12(19)3)15(20)10-22-18(21)17-9-13-6-5-7-16(13)23-17/h8-9H,4-7,10H2,1-3H3
InChIKeyDIDUNPDHFMMPKX-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.71
Rot. Bonds5

About [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate

[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate (PubChem CID 7623562) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
PubChem CID7623562
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Name[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
SMILESCCn1c(C)cc(C(=O)COC(=O)c2cc3c(s2)CCC3)c1C
InChIInChI=1S/C18H21NO3S/c1-4-19-11(2)8-14(12(19)3)15(20)10-22-18(21)17-9-13-6-5-7-16(13)23-17/h8-9H,4-7,10H2,1-3H3
InChIKeyDIDUNPDHFMMPKX-UHFFFAOYSA-N
XLogP3.71
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate with MolForge

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Related Compounds

[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 2615786
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7238638
[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 3878557
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7623451
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7351946
2-ethoxy-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone
CID 115782877
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7238776
ethyl 4-[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyloxy)acetyl]piperazine-1-carboxylate
CID 23860013
[2-oxo-2-(propan-2-ylamino)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7291855
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 8634298
2-ethoxyethyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 78790264
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7291871

Frequently Asked Questions

What is the IUPAC name of [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
The IUPAC name of [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate (CID 7623562) is [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate.
What is the SMILES notation for [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
The canonical SMILES for [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate is CCn1c(C)cc(C(=O)COC(=O)c2cc3c(s2)CCC3)c1C.
What is the InChIKey of [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
The InChIKey is DIDUNPDHFMMPKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-4-19-11(2)8-14(12(19)3)15(20)10-22-18(21)17-9-13-6-5-7-16(13)23-17/h8-9H,4-7,10H2,1-3H3.
What are the key properties of [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate has a molecular weight of 331.44 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate is sourced from PubChem (CID 7623562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).