2-[2-(cyclopropylcarbamoylamino)-2-oxoethyl]sulfanylbenzoic acid

C13H14N2O4S — CID 43241360

IUPAC2-[2-(cyclopropylcarbamoylamino)-2-oxoethyl]sulfanylbenzoic acid
SMILESO=C(CSc1ccccc1C(=O)O)NC(=O)NC1CC1
InChIInChI=1S/C13H14N2O4S/c16-11(15-13(19)14-8-5-6-8)7-20-10-4-2-1-3-9(10)12(17)18/h1-4,8H,5-7H2,(H,17,18)(H2,14,15,16,19)
InChIKeyNZCQOZBZBPXHGF-UHFFFAOYSA-N
MW294.33 g/mol
LogP1.47
Rot. Bonds5

About 2-[2-(cyclopropylcarbamoylamino)-2-oxoethyl]sulfanylbenzoic acid

2-[2-(cyclopropylcarbamoylamino)-2-oxoethyl]sulfanylbenzoic acid (PubChem CID 43241360) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is 2-[2-(cyclopropylcarbamoylamino)-2-oxoethyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name2-[2-(cyclopropylcarbamoylamino)-2-oxoethyl]sulfanylbenzoic acid
PubChem CID43241360
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC Name2-[2-(cyclopropylcarbamoylamino)-2-oxoethyl]sulfanylbenzoic acid
SMILESO=C(CSc1ccccc1C(=O)O)NC(=O)NC1CC1
InChIInChI=1S/C13H14N2O4S/c16-11(15-13(19)14-8-5-6-8)7-20-10-4-2-1-3-9(10)12(17)18/h1-4,8H,5-7H2,(H,17,18)(H2,14,15,16,19)
InChIKeyNZCQOZBZBPXHGF-UHFFFAOYSA-N
XLogP1.47
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-aminophenyl)sulfanyl-N-(cyclopropylcarbamoyl)acetamide
CID 43249110
2-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanylbenzoic acid
CID 43238211
2-[2-oxo-2-(propylcarbamoylamino)ethyl]sulfanylbenzoic acid
CID 43238214
2-[(3-amino-4-pyridinyl)sulfanyl]-N-(cyclopropylcarbamoyl)acetamide
CID 43299826
2-[2-(cyclooctylamino)-2-oxoethyl]sulfanyl-N-cyclopentylbenzamide
CID 9214809
N-cyclopropyl-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide
CID 9165626
2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-N-(cyclopropylcarbamoyl)acetamide
CID 86932181
N-(cyclopropylcarbamoyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 18134421
2-(2-amino-4-chlorophenyl)sulfanyl-N-(cyclopentylcarbamoyl)acetamide
CID 43250989
2-[2-(furan-2-carbonylamino)-2-oxoethyl]sulfanylbenzoic acid
CID 43169841
N-(cyclohexylcarbamoyl)-2-[(2S)-2-hydroxy-2-phenylethyl]sulfanylacetamide
CID 94813876
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(cyclopropylcarbamoyl)acetamide
CID 7756295

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclopropylcarbamoylamino)-2-oxoethyl]sulfanylbenzoic acid?
The IUPAC name of 2-[2-(cyclopropylcarbamoylamino)-2-oxoethyl]sulfanylbenzoic acid (CID 43241360) is 2-[2-(cyclopropylcarbamoylamino)-2-oxoethyl]sulfanylbenzoic acid.
What is the SMILES notation for 2-[2-(cyclopropylcarbamoylamino)-2-oxoethyl]sulfanylbenzoic acid?
The canonical SMILES for 2-[2-(cyclopropylcarbamoylamino)-2-oxoethyl]sulfanylbenzoic acid is O=C(CSc1ccccc1C(=O)O)NC(=O)NC1CC1.
What is the InChIKey of 2-[2-(cyclopropylcarbamoylamino)-2-oxoethyl]sulfanylbenzoic acid?
The InChIKey is NZCQOZBZBPXHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S/c16-11(15-13(19)14-8-5-6-8)7-20-10-4-2-1-3-9(10)12(17)18/h1-4,8H,5-7H2,(H,17,18)(H2,14,15,16,19).
What are the key properties of 2-[2-(cyclopropylcarbamoylamino)-2-oxoethyl]sulfanylbenzoic acid?
2-[2-(cyclopropylcarbamoylamino)-2-oxoethyl]sulfanylbenzoic acid has a molecular weight of 294.33 g/mol, XLogP of 1.47, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclopropylcarbamoylamino)-2-oxoethyl]sulfanylbenzoic acid is sourced from PubChem (CID 43241360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).