2-(2-prop-2-ynylsulfanylethylcarbamoyl)-1,3-dihydroisoindole-5-carboxylic acid

C15H16N2O3S — CID 106431270

IUPAC2-(2-prop-2-ynylsulfanylethylcarbamoyl)-1,3-dihydroisoindole-5-carboxylic acid
SMILESC#CCSCCNC(=O)N1Cc2ccc(C(=O)O)cc2C1
InChIInChI=1S/C15H16N2O3S/c1-2-6-21-7-5-16-15(20)17-9-12-4-3-11(14(18)19)8-13(12)10-17/h1,3-4,8H,5-7,9-10H2,(H,16,20)(H,18,19)
InChIKeyUGBLUKXNULYZGA-UHFFFAOYSA-N
MW304.37 g/mol
LogP1.78
Rot. Bonds5

About 2-(2-prop-2-ynylsulfanylethylcarbamoyl)-1,3-dihydroisoindole-5-carboxylic acid

2-(2-prop-2-ynylsulfanylethylcarbamoyl)-1,3-dihydroisoindole-5-carboxylic acid (PubChem CID 106431270) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is 2-(2-prop-2-ynylsulfanylethylcarbamoyl)-1,3-dihydroisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-(2-prop-2-ynylsulfanylethylcarbamoyl)-1,3-dihydroisoindole-5-carboxylic acid
PubChem CID106431270
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Name2-(2-prop-2-ynylsulfanylethylcarbamoyl)-1,3-dihydroisoindole-5-carboxylic acid
SMILESC#CCSCCNC(=O)N1Cc2ccc(C(=O)O)cc2C1
InChIInChI=1S/C15H16N2O3S/c1-2-6-21-7-5-16-15(20)17-9-12-4-3-11(14(18)19)8-13(12)10-17/h1,3-4,8H,5-7,9-10H2,(H,16,20)(H,18,19)
InChIKeyUGBLUKXNULYZGA-UHFFFAOYSA-N
XLogP1.78
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-amino-4-oxobutyl)carbamoyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 103999743
4-(2-prop-2-ynylsulfanylethylcarbamoyl)benzoic acid
CID 114188190
2-[(2-amino-2-oxoethyl)carbamoyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 103999653
2-[propyl(prop-2-ynyl)carbamoyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 103999848
2-oxo-N-(2-prop-2-ynylsulfanylethyl)-1,3-dihydroindole-6-carboxamide
CID 102737406
6-bromo-N-(2-prop-2-ynylsulfanylethyl)naphthalene-2-carboxamide
CID 103824835
4-amino-3-chloro-N-(2-prop-2-ynylsulfanylethyl)benzamide
CID 106425242
2-[1-(2-prop-2-ynylsulfanylethylcarbamoyl)piperidin-3-yl]acetic acid
CID 106431237
4-nitro-3-(2-prop-2-ynylsulfanylethylamino)benzoic acid
CID 114187767
1-(2-prop-2-ynylsulfanylethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 106430946
2-[4-(2-prop-2-ynylsulfanylethylcarbamoyl)morpholin-2-yl]acetic acid
CID 114187992
2-(3-methylsulfanylpropanoyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 113363484

Frequently Asked Questions

What is the IUPAC name of 2-(2-prop-2-ynylsulfanylethylcarbamoyl)-1,3-dihydroisoindole-5-carboxylic acid?
The IUPAC name of 2-(2-prop-2-ynylsulfanylethylcarbamoyl)-1,3-dihydroisoindole-5-carboxylic acid (CID 106431270) is 2-(2-prop-2-ynylsulfanylethylcarbamoyl)-1,3-dihydroisoindole-5-carboxylic acid.
What is the SMILES notation for 2-(2-prop-2-ynylsulfanylethylcarbamoyl)-1,3-dihydroisoindole-5-carboxylic acid?
The canonical SMILES for 2-(2-prop-2-ynylsulfanylethylcarbamoyl)-1,3-dihydroisoindole-5-carboxylic acid is C#CCSCCNC(=O)N1Cc2ccc(C(=O)O)cc2C1.
What is the InChIKey of 2-(2-prop-2-ynylsulfanylethylcarbamoyl)-1,3-dihydroisoindole-5-carboxylic acid?
The InChIKey is UGBLUKXNULYZGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-2-6-21-7-5-16-15(20)17-9-12-4-3-11(14(18)19)8-13(12)10-17/h1,3-4,8H,5-7,9-10H2,(H,16,20)(H,18,19).
What are the key properties of 2-(2-prop-2-ynylsulfanylethylcarbamoyl)-1,3-dihydroisoindole-5-carboxylic acid?
2-(2-prop-2-ynylsulfanylethylcarbamoyl)-1,3-dihydroisoindole-5-carboxylic acid has a molecular weight of 304.37 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-prop-2-ynylsulfanylethylcarbamoyl)-1,3-dihydroisoindole-5-carboxylic acid is sourced from PubChem (CID 106431270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).