ethyl 2-(2,5-dioxopyrrolidin-1-yl)-4-(4-methylphenyl)thiophene-3-carboxylate

C18H17NO4S — CID 804976

IUPACethyl 2-(2,5-dioxopyrrolidin-1-yl)-4-(4-methylphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)cc2)csc1N1C(=O)CCC1=O
InChIInChI=1S/C18H17NO4S/c1-3-23-18(22)16-13(12-6-4-11(2)5-7-12)10-24-17(16)19-14(20)8-9-15(19)21/h4-7,10H,3,8-9H2,1-2H3
InChIKeyZTBRNGOSOSELKA-UHFFFAOYSA-N
MW343.40 g/mol
LogP3.55
Rot. Bonds4

About ethyl 2-(2,5-dioxopyrrolidin-1-yl)-4-(4-methylphenyl)thiophene-3-carboxylate

ethyl 2-(2,5-dioxopyrrolidin-1-yl)-4-(4-methylphenyl)thiophene-3-carboxylate (PubChem CID 804976) has the molecular formula C18H17NO4S and a molecular weight of 343.40 g/mol. Its IUPAC name is ethyl 2-(2,5-dioxopyrrolidin-1-yl)-4-(4-methylphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2,5-dioxopyrrolidin-1-yl)-4-(4-methylphenyl)thiophene-3-carboxylate
PubChem CID804976
Molecular FormulaC18H17NO4S
Molecular Weight343.40 g/mol
Exact Mass343.09
IUPAC Nameethyl 2-(2,5-dioxopyrrolidin-1-yl)-4-(4-methylphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)cc2)csc1N1C(=O)CCC1=O
InChIInChI=1S/C18H17NO4S/c1-3-23-18(22)16-13(12-6-4-11(2)5-7-12)10-24-17(16)19-14(20)8-9-15(19)21/h4-7,10H,3,8-9H2,1-2H3
InChIKeyZTBRNGOSOSELKA-UHFFFAOYSA-N
XLogP3.55
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(3,4-dimethylphenyl)-2-(2,5-dimethylpyrrol-1-yl)thiophene-3-carboxylate
CID 1177249
ethyl 4-(3,4-dimethoxyphenyl)-2-pyrrol-1-ylthiophene-3-carboxylate
CID 23792522
ethyl 2-(adamantane-1-carbonylamino)-4-(4-methylphenyl)thiophene-3-carboxylate
CID 4564812
methyl 2-[3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 53269739
ethyl 2-[[(2S)-2-(2,5-dioxopyrrolidin-1-yl)propanoyl]amino]-4-phenylthiophene-3-carboxylate
CID 17034833
ethyl 2-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-phenylthiophene-3-carboxylate
CID 17034906
propyl 2-amino-4-(4-methylphenyl)thiophene-3-carboxylate
CID 3795665
ethyl 4-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate
CID 2305901
ethyl 2-[[2-(2-ethoxy-2-oxoethyl)sulfanylacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 8547831
ethyl 2-amino-4-(4-ethoxyphenyl)thiophene-3-carboxylate
CID 703945
ethyl 2-(heptylamino)-4-(4-methylphenyl)thiophene-3-carboxylate
CID 110826907
4-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]amino]-4-oxobutanoic acid
CID 40573892

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,5-dioxopyrrolidin-1-yl)-4-(4-methylphenyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-(2,5-dioxopyrrolidin-1-yl)-4-(4-methylphenyl)thiophene-3-carboxylate (CID 804976) is ethyl 2-(2,5-dioxopyrrolidin-1-yl)-4-(4-methylphenyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(2,5-dioxopyrrolidin-1-yl)-4-(4-methylphenyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(2,5-dioxopyrrolidin-1-yl)-4-(4-methylphenyl)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(C)cc2)csc1N1C(=O)CCC1=O.
What is the InChIKey of ethyl 2-(2,5-dioxopyrrolidin-1-yl)-4-(4-methylphenyl)thiophene-3-carboxylate?
The InChIKey is ZTBRNGOSOSELKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4S/c1-3-23-18(22)16-13(12-6-4-11(2)5-7-12)10-24-17(16)19-14(20)8-9-15(19)21/h4-7,10H,3,8-9H2,1-2H3.
What are the key properties of ethyl 2-(2,5-dioxopyrrolidin-1-yl)-4-(4-methylphenyl)thiophene-3-carboxylate?
ethyl 2-(2,5-dioxopyrrolidin-1-yl)-4-(4-methylphenyl)thiophene-3-carboxylate has a molecular weight of 343.40 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,5-dioxopyrrolidin-1-yl)-4-(4-methylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 804976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).