2-(3-methoxythiophene-2-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid

C15H13NO4S — CID 103997209

IUPAC2-(3-methoxythiophene-2-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid
SMILESCOc1ccsc1C(=O)N1Cc2ccc(C(=O)O)cc2C1
InChIInChI=1S/C15H13NO4S/c1-20-12-4-5-21-13(12)14(17)16-7-10-3-2-9(15(18)19)6-11(10)8-16/h2-6H,7-8H2,1H3,(H,18,19)
InChIKeyNRRWTWFVFPVEGE-UHFFFAOYSA-N
MW303.34 g/mol
LogP2.61
Rot. Bonds3

About 2-(3-methoxythiophene-2-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid

2-(3-methoxythiophene-2-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid (PubChem CID 103997209) has the molecular formula C15H13NO4S and a molecular weight of 303.34 g/mol. Its IUPAC name is 2-(3-methoxythiophene-2-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-(3-methoxythiophene-2-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid
PubChem CID103997209
Molecular FormulaC15H13NO4S
Molecular Weight303.34 g/mol
Exact Mass303.06
IUPAC Name2-(3-methoxythiophene-2-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid
SMILESCOc1ccsc1C(=O)N1Cc2ccc(C(=O)O)cc2C1
InChIInChI=1S/C15H13NO4S/c1-20-12-4-5-21-13(12)14(17)16-7-10-3-2-9(15(18)19)6-11(10)8-16/h2-6H,7-8H2,1H3,(H,18,19)
InChIKeyNRRWTWFVFPVEGE-UHFFFAOYSA-N
XLogP2.61
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methylthiadiazole-5-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103997156
2-(3-methoxy-3-methylbutanoyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103019250
2-[4-(3-methoxythiophene-2-carbonyl)piperazin-1-yl]propanoic acid
CID 81127305
(3-hydroxy-3-methylazetidin-1-yl)-(3-methoxythiophen-2-yl)methanone
CID 81121651
2-(3-methoxycyclobutanecarbonyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 136556441
[4-(chloromethyl)piperidin-1-yl]-(3-methoxythiophen-2-yl)methanone
CID 81129658
[4-(aminomethyl)piperidin-1-yl]-(3-methoxythiophen-2-yl)methanone
CID 81122977
1-(3-methoxythiophene-2-carbonyl)piperidine-4-carbonitrile
CID 78945788
2-(2-amino-3-methoxypropanoyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103999397
2-(3-amino-2-methoxypropanoyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 106113610
(3S,4S)-1-(3-methoxythiophene-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950269
methyl 1-(3-methoxythiophene-2-carbonyl)pyrrolidine-3-carboxylate
CID 78945614

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxythiophene-2-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid?
The IUPAC name of 2-(3-methoxythiophene-2-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid (CID 103997209) is 2-(3-methoxythiophene-2-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid.
What is the SMILES notation for 2-(3-methoxythiophene-2-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid?
The canonical SMILES for 2-(3-methoxythiophene-2-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid is COc1ccsc1C(=O)N1Cc2ccc(C(=O)O)cc2C1.
What is the InChIKey of 2-(3-methoxythiophene-2-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid?
The InChIKey is NRRWTWFVFPVEGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO4S/c1-20-12-4-5-21-13(12)14(17)16-7-10-3-2-9(15(18)19)6-11(10)8-16/h2-6H,7-8H2,1H3,(H,18,19).
What are the key properties of 2-(3-methoxythiophene-2-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid?
2-(3-methoxythiophene-2-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid has a molecular weight of 303.34 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxythiophene-2-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid is sourced from PubChem (CID 103997209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).