[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] thiophene-2-carboxylate

C18H17NO4S — CID 2659448

IUPAC[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] thiophene-2-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2cccs2)c(C)n1Cc1ccco1
InChIInChI=1S/C18H17NO4S/c1-12-9-15(13(2)19(12)10-14-5-3-7-22-14)16(20)11-23-18(21)17-6-4-8-24-17/h3-9H,10-11H2,1-2H3
InChIKeyNAUCTHNMKDPCPA-UHFFFAOYSA-N
MW343.40 g/mol
LogP3.85
Rot. Bonds6

About [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] thiophene-2-carboxylate

[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] thiophene-2-carboxylate (PubChem CID 2659448) has the molecular formula C18H17NO4S and a molecular weight of 343.40 g/mol. Its IUPAC name is [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] thiophene-2-carboxylate
PubChem CID2659448
Molecular FormulaC18H17NO4S
Molecular Weight343.40 g/mol
Exact Mass343.09
IUPAC Name[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] thiophene-2-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2cccs2)c(C)n1Cc1ccco1
InChIInChI=1S/C18H17NO4S/c1-12-9-15(13(2)19(12)10-14-5-3-7-22-14)16(20)11-23-18(21)17-6-4-8-24-17/h3-9H,10-11H2,1-2H3
InChIKeyNAUCTHNMKDPCPA-UHFFFAOYSA-N
XLogP3.85
TPSA61.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] thiophene-2-carboxylate?
The IUPAC name of [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] thiophene-2-carboxylate (CID 2659448) is [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] thiophene-2-carboxylate.
What is the SMILES notation for [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] thiophene-2-carboxylate?
The canonical SMILES for [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] thiophene-2-carboxylate is Cc1cc(C(=O)COC(=O)c2cccs2)c(C)n1Cc1ccco1.
What is the InChIKey of [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] thiophene-2-carboxylate?
The InChIKey is NAUCTHNMKDPCPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4S/c1-12-9-15(13(2)19(12)10-14-5-3-7-22-14)16(20)11-23-18(21)17-6-4-8-24-17/h3-9H,10-11H2,1-2H3.
What are the key properties of [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] thiophene-2-carboxylate?
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] thiophene-2-carboxylate has a molecular weight of 343.40 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] thiophene-2-carboxylate is sourced from PubChem (CID 2659448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).