2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-5-ethylthiophene-3-carboxylic acid

C15H15NO4S — CID 104962817

IUPAC2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-5-ethylthiophene-3-carboxylic acid
SMILESCCc1cc(C(=O)O)c(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)s1
InChIInChI=1S/C15H15NO4S/c1-2-8-7-11(15(19)20)14(21-8)16-12(17)9-5-3-4-6-10(9)13(16)18/h3-4,7,9-10H,2,5-6H2,1H3,(H,19,20)/t9-,10+
InChIKeyJPOLOTLQZNZWQA-AOOOYVTPSA-N
MW305.36 g/mol
LogP2.46
Rot. Bonds3

About 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-5-ethylthiophene-3-carboxylic acid

2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-5-ethylthiophene-3-carboxylic acid (PubChem CID 104962817) has the molecular formula C15H15NO4S and a molecular weight of 305.36 g/mol. Its IUPAC name is 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-5-ethylthiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-5-ethylthiophene-3-carboxylic acid
PubChem CID104962817
Molecular FormulaC15H15NO4S
Molecular Weight305.36 g/mol
Exact Mass305.07
IUPAC Name2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-5-ethylthiophene-3-carboxylic acid
SMILESCCc1cc(C(=O)O)c(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)s1
InChIInChI=1S/C15H15NO4S/c1-2-8-7-11(15(19)20)14(21-8)16-12(17)9-5-3-4-6-10(9)13(16)18/h3-4,7,9-10H,2,5-6H2,1H3,(H,19,20)/t9-,10+
InChIKeyJPOLOTLQZNZWQA-AOOOYVTPSA-N
XLogP2.46
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[(3-Methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 2931308
2-({1-[3-(Ethoxycarbonyl)-5-ethyl-2-thienyl]-2,5-dioxo-3-pyrrolidinyl}thio)benzoic acid
CID 2939944
2-((1-(3-(Methoxycarbonyl)-4,5-dimethylthiophen-2-yl)-2,5-dioxopyrrolidin-3-yl)thio)benzoic acid
CID 2919103
methyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindol-2(3H)-yl)-5-ethylthiophene-3-carboxylate
CID 2957540
2-({1-[3-(Ethoxycarbonyl)-4,5-dimethylthiophen-2-yl]-2,5-dioxopyrrolidin-3-yl}sulfanyl)benzoic acid
CID 3144291
2-Thiopheneacetic acid, 5-benzamido-4-carboxy-3-methyl-
CID 3064738
2-Thiopheneacetic acid, 4-carboxy-5-cinnamamido-3-methyl-
CID 6447862
4,5-Dimethyl-2-(thiophene-2-carbonylamino)thiophene-3-carboxylic acid
CID 762476
2-((1-(3-(Methoxycarbonyl)thiophen-2-yl)-2,5-dioxopyrrolidin-3-yl)thio)benzoic acid
CID 16456143
2-Benzamido-5-methylthiophene-3-carboxylic acid
CID 760003
2-(Benzoylamino)-5-ethylthiophene-3-carboxylic acid
CID 867595
methyl 2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-5-propylthiophene-3-carboxylate
CID 7456205

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-5-ethylthiophene-3-carboxylic acid?
The IUPAC name of 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-5-ethylthiophene-3-carboxylic acid (CID 104962817) is 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-5-ethylthiophene-3-carboxylic acid.
What is the SMILES notation for 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-5-ethylthiophene-3-carboxylic acid?
The canonical SMILES for 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-5-ethylthiophene-3-carboxylic acid is CCc1cc(C(=O)O)c(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)s1.
What is the InChIKey of 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-5-ethylthiophene-3-carboxylic acid?
The InChIKey is JPOLOTLQZNZWQA-AOOOYVTPSA-N. The full InChI is InChI=1S/C15H15NO4S/c1-2-8-7-11(15(19)20)14(21-8)16-12(17)9-5-3-4-6-10(9)13(16)18/h3-4,7,9-10H,2,5-6H2,1H3,(H,19,20)/t9-,10+.
What are the key properties of 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-5-ethylthiophene-3-carboxylic acid?
2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-5-ethylthiophene-3-carboxylic acid has a molecular weight of 305.36 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-5-ethylthiophene-3-carboxylic acid is sourced from PubChem (CID 104962817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).