4-bromo-2-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]sulfanylbenzoic acid

C13H13BrN2O4S — CID 115381756

IUPAC4-bromo-2-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]sulfanylbenzoic acid
SMILESC=CCNC(=O)NC(=O)CSc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C13H13BrN2O4S/c1-2-5-15-13(20)16-11(17)7-21-10-6-8(14)3-4-9(10)12(18)19/h2-4,6H,1,5,7H2,(H,18,19)(H2,15,16,17,20)
InChIKeyCOGQURCTCQFPCQ-UHFFFAOYSA-N
MW373.23 g/mol
LogP2.25
Rot. Bonds6

About 4-bromo-2-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]sulfanylbenzoic acid

4-bromo-2-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]sulfanylbenzoic acid (PubChem CID 115381756) has the molecular formula C13H13BrN2O4S and a molecular weight of 373.23 g/mol. Its IUPAC name is 4-bromo-2-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name4-bromo-2-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]sulfanylbenzoic acid
PubChem CID115381756
Molecular FormulaC13H13BrN2O4S
Molecular Weight373.23 g/mol
Exact Mass371.98
IUPAC Name4-bromo-2-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]sulfanylbenzoic acid
SMILESC=CCNC(=O)NC(=O)CSc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C13H13BrN2O4S/c1-2-5-15-13(20)16-11(17)7-21-10-6-8(14)3-4-9(10)12(18)19/h2-4,6H,1,5,7H2,(H,18,19)(H2,15,16,17,20)
InChIKeyCOGQURCTCQFPCQ-UHFFFAOYSA-N
XLogP2.25
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.23
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-[3-(methylcarbamoylamino)-3-oxopropyl]sulfanylbenzoic acid
CID 115381816
2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide
CID 112775024
6-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]sulfanylpyridine-3-carboxylic acid
CID 61305115
2-(2-aminoethylsulfanyl)-4-bromobenzoic acid
CID 115381881
2-(4-bromoanilino)-N-(prop-2-enylcarbamoyl)acetamide
CID 7492415
2-naphthalen-2-ylsulfanyl-N-(prop-2-enylcarbamoyl)acetamide
CID 8006187
4-bromo-2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoic acid
CID 115381842
4-bromo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylbenzoic acid
CID 115382047
2-(3-amino-3-oxopropyl)sulfanyl-4-bromobenzoic acid
CID 115381821
4-bromo-2-(3-fluoropropylsulfanyl)benzoic acid
CID 115381889
2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-bromobenzoic acid
CID 115382038
N-(prop-2-enylcarbamoyl)-2-quinazolin-4-ylsulfanylacetamide
CID 2632326

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]sulfanylbenzoic acid?
The IUPAC name of 4-bromo-2-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]sulfanylbenzoic acid (CID 115381756) is 4-bromo-2-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]sulfanylbenzoic acid.
What is the SMILES notation for 4-bromo-2-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]sulfanylbenzoic acid?
The canonical SMILES for 4-bromo-2-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]sulfanylbenzoic acid is C=CCNC(=O)NC(=O)CSc1cc(Br)ccc1C(=O)O.
What is the InChIKey of 4-bromo-2-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]sulfanylbenzoic acid?
The InChIKey is COGQURCTCQFPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O4S/c1-2-5-15-13(20)16-11(17)7-21-10-6-8(14)3-4-9(10)12(18)19/h2-4,6H,1,5,7H2,(H,18,19)(H2,15,16,17,20).
What are the key properties of 4-bromo-2-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]sulfanylbenzoic acid?
4-bromo-2-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]sulfanylbenzoic acid has a molecular weight of 373.23 g/mol, XLogP of 2.25, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]sulfanylbenzoic acid is sourced from PubChem (CID 115381756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).