ethyl 2-[4-(chlorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-5-ethylthiophene-3-carboxylate

C14H18ClNO5S2 — CID 168672878

IUPACethyl 2-[4-(chlorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-5-ethylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(CC)sc1N1CC(CS(=O)(=O)Cl)CC1=O
InChIInChI=1S/C14H18ClNO5S2/c1-3-10-6-11(14(18)21-4-2)13(22-10)16-7-9(5-12(16)17)8-23(15,19)20/h6,9H,3-5,7-8H2,1-2H3
InChIKeyGJMHWWBTWRHVKH-UHFFFAOYSA-N
MW379.89 g/mol
LogP2.41
Rot. Bonds6

About ethyl 2-[4-(chlorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-5-ethylthiophene-3-carboxylate

ethyl 2-[4-(chlorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-5-ethylthiophene-3-carboxylate (PubChem CID 168672878) has the molecular formula C14H18ClNO5S2 and a molecular weight of 379.89 g/mol. Its IUPAC name is ethyl 2-[4-(chlorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-5-ethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-(chlorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-5-ethylthiophene-3-carboxylate
PubChem CID168672878
Molecular FormulaC14H18ClNO5S2
Molecular Weight379.89 g/mol
Exact Mass379.03
IUPAC Nameethyl 2-[4-(chlorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-5-ethylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(CC)sc1N1CC(CS(=O)(=O)Cl)CC1=O
InChIInChI=1S/C14H18ClNO5S2/c1-3-10-6-11(14(18)21-4-2)13(22-10)16-7-9(5-12(16)17)8-23(15,19)20/h6,9H,3-5,7-8H2,1-2H3
InChIKeyGJMHWWBTWRHVKH-UHFFFAOYSA-N
XLogP2.41
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.89
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-5-ethylthiophene-3-carboxylate
CID 168659364
ethyl 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methylthiophene-3-carboxylate
CID 168507166
methyl 2-(4-chloro-2-oxopyrrolidin-1-yl)-5-ethylthiophene-3-carboxylate
CID 168687546
ethyl 4-[4-(chlorosulfonylmethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168672815
ethyl 5-methyl-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]thiophene-3-carboxylate
CID 168669843
methyl 5-ethyl-2-(4-hydroxy-2-oxopyrrolidin-1-yl)thiophene-3-carboxylate
CID 168702068
ethyl 2-(2,5-dioxopyrrol-1-yl)-5-ethylthiophene-3-carboxylate
CID 954109
ethyl 2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]thiophene-3-carboxylate
CID 168669845
ethyl 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4,5-dimethylthiophene-3-carboxylate
CID 168507167
methyl 5-[4-(chlorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-2-fluorobenzoate
CID 168672954
[1-[5-chloro-2-(dimethylcarbamoyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168672902
[1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673567

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(chlorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-5-ethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[4-(chlorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-5-ethylthiophene-3-carboxylate (CID 168672878) is ethyl 2-[4-(chlorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-5-ethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[4-(chlorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-5-ethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[4-(chlorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-5-ethylthiophene-3-carboxylate is CCOC(=O)c1cc(CC)sc1N1CC(CS(=O)(=O)Cl)CC1=O.
What is the InChIKey of ethyl 2-[4-(chlorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-5-ethylthiophene-3-carboxylate?
The InChIKey is GJMHWWBTWRHVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO5S2/c1-3-10-6-11(14(18)21-4-2)13(22-10)16-7-9(5-12(16)17)8-23(15,19)20/h6,9H,3-5,7-8H2,1-2H3.
What are the key properties of ethyl 2-[4-(chlorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-5-ethylthiophene-3-carboxylate?
ethyl 2-[4-(chlorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-5-ethylthiophene-3-carboxylate has a molecular weight of 379.89 g/mol, XLogP of 2.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(chlorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-5-ethylthiophene-3-carboxylate is sourced from PubChem (CID 168672878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).