2-[2-oxo-2-(propylcarbamoylamino)ethyl]sulfanylbenzoic acid

C13H16N2O4S — CID 43238214

IUPAC2-[2-oxo-2-(propylcarbamoylamino)ethyl]sulfanylbenzoic acid
SMILESCCCNC(=O)NC(=O)CSc1ccccc1C(=O)O
InChIInChI=1S/C13H16N2O4S/c1-2-7-14-13(19)15-11(16)8-20-10-6-4-3-5-9(10)12(17)18/h3-6H,2,7-8H2,1H3,(H,17,18)(H2,14,15,16,19)
InChIKeyRCMGJQJAJBSFKQ-UHFFFAOYSA-N
MW296.35 g/mol
LogP1.71
Rot. Bonds6

About 2-[2-oxo-2-(propylcarbamoylamino)ethyl]sulfanylbenzoic acid

2-[2-oxo-2-(propylcarbamoylamino)ethyl]sulfanylbenzoic acid (PubChem CID 43238214) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is 2-[2-oxo-2-(propylcarbamoylamino)ethyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name2-[2-oxo-2-(propylcarbamoylamino)ethyl]sulfanylbenzoic acid
PubChem CID43238214
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name2-[2-oxo-2-(propylcarbamoylamino)ethyl]sulfanylbenzoic acid
SMILESCCCNC(=O)NC(=O)CSc1ccccc1C(=O)O
InChIInChI=1S/C13H16N2O4S/c1-2-7-14-13(19)15-11(16)8-20-10-6-4-3-5-9(10)12(17)18/h3-6H,2,7-8H2,1H3,(H,17,18)(H2,14,15,16,19)
InChIKeyRCMGJQJAJBSFKQ-UHFFFAOYSA-N
XLogP1.71
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanylbenzoic acid
CID 43238211
2-[2-(cyclopropylcarbamoylamino)-2-oxoethyl]sulfanylbenzoic acid
CID 43241360
2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanylbenzoic acid
CID 16795753
2-[2-(3-carboxypropylamino)-2-oxoethyl]sulfanylbenzoic acid
CID 43169836
2-(2,4-difluorophenyl)sulfanyl-N-(propylcarbamoyl)acetamide
CID 27640774
5-[2-oxo-2-(propylcarbamoylamino)ethyl]sulfanylfuran-2-carboxylic acid
CID 63944122
2-(4-amino-2-chlorophenyl)sulfanyl-N-(propylcarbamoyl)acetamide
CID 43305347
2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanyl-N-(propylcarbamoyl)acetamide
CID 4300691
2-[2-(furan-2-carbonylamino)-2-oxoethyl]sulfanylbenzoic acid
CID 43169841
2-(1-benzyltetrazol-5-yl)sulfanyl-N-(propylcarbamoyl)acetamide
CID 27136248
2-(2-acetamidoethylsulfanyl)benzoic acid
CID 43241365
N-methyl-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 7972345

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-(propylcarbamoylamino)ethyl]sulfanylbenzoic acid?
The IUPAC name of 2-[2-oxo-2-(propylcarbamoylamino)ethyl]sulfanylbenzoic acid (CID 43238214) is 2-[2-oxo-2-(propylcarbamoylamino)ethyl]sulfanylbenzoic acid.
What is the SMILES notation for 2-[2-oxo-2-(propylcarbamoylamino)ethyl]sulfanylbenzoic acid?
The canonical SMILES for 2-[2-oxo-2-(propylcarbamoylamino)ethyl]sulfanylbenzoic acid is CCCNC(=O)NC(=O)CSc1ccccc1C(=O)O.
What is the InChIKey of 2-[2-oxo-2-(propylcarbamoylamino)ethyl]sulfanylbenzoic acid?
The InChIKey is RCMGJQJAJBSFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-2-7-14-13(19)15-11(16)8-20-10-6-4-3-5-9(10)12(17)18/h3-6H,2,7-8H2,1H3,(H,17,18)(H2,14,15,16,19).
What are the key properties of 2-[2-oxo-2-(propylcarbamoylamino)ethyl]sulfanylbenzoic acid?
2-[2-oxo-2-(propylcarbamoylamino)ethyl]sulfanylbenzoic acid has a molecular weight of 296.35 g/mol, XLogP of 1.71, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-(propylcarbamoylamino)ethyl]sulfanylbenzoic acid is sourced from PubChem (CID 43238214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).