2-carbamoylsulfanyl-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]propanoic acid

C19H22N2O4S — CID 58629732

IUPAC2-carbamoylsulfanyl-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]propanoic acid
SMILESCCc1ccc(CCOc2ccc(CC(SC(N)=O)C(=O)O)cc2)nc1
InChIInChI=1S/C19H22N2O4S/c1-2-13-3-6-15(21-12-13)9-10-25-16-7-4-14(5-8-16)11-17(18(22)23)26-19(20)24/h3-8,12,17H,2,9-11H2,1H3,(H2,20,24)(H,22,23)
InChIKeyWZBAVAAEQCBQIL-UHFFFAOYSA-N
MW374.46 g/mol
LogP3.07
Rot. Bonds9

About 2-carbamoylsulfanyl-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]propanoic acid

2-carbamoylsulfanyl-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]propanoic acid (PubChem CID 58629732) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is 2-carbamoylsulfanyl-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-carbamoylsulfanyl-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]propanoic acid
PubChem CID58629732
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Name2-carbamoylsulfanyl-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]propanoic acid
SMILESCCc1ccc(CCOc2ccc(CC(SC(N)=O)C(=O)O)cc2)nc1
InChIInChI=1S/C19H22N2O4S/c1-2-13-3-6-15(21-12-13)9-10-25-16-7-4-14(5-8-16)11-17(18(22)23)26-19(20)24/h3-8,12,17H,2,9-11H2,1H3,(H2,20,24)(H,22,23)
InChIKeyWZBAVAAEQCBQIL-UHFFFAOYSA-N
XLogP3.07
TPSA102.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-ethoxy-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]propanoic acid
CID 67367096
2-amino-3-[4-[3-(5-ethyl-2-pyridinyl)propoxy]phenyl]propanoic acid
CID 142964377
2-bromo-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]prop-2-enoic acid
CID 141245555
4-[2-(5-ethyl-2-pyridinyl)ethoxy]benzaldehyde;oxalic acid
CID 87789776
S-[1-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]propan-2-yl] N-formylcarbamothioate
CID 134221784
ethyl 2-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]propanoate
CID 53249782
2-(5-ethyl-2-pyridinyl)ethanol;4-[2-(5-ethyl-2-pyridinyl)ethoxy]benzaldehyde
CID 158188022
butyl 3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]-2-methylsulfonyloxypropanoate
CID 87611190
4-(dicyclohexylamino)-2-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-4-oxobutanoic acid
CID 139845579
2-[2-(4-bromophenoxy)ethyl]-5-ethylpyridine;sulfuric acid
CID 131698614
ethyl 3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]oxirane-2-carboxylate
CID 11473302
ethane;(Z)-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]-N-methyl-2-methylsulfanylprop-2-enamide;formaldehyde
CID 142844864

Frequently Asked Questions

What is the IUPAC name of 2-carbamoylsulfanyl-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]propanoic acid?
The IUPAC name of 2-carbamoylsulfanyl-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]propanoic acid (CID 58629732) is 2-carbamoylsulfanyl-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-carbamoylsulfanyl-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]propanoic acid?
The canonical SMILES for 2-carbamoylsulfanyl-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]propanoic acid is CCc1ccc(CCOc2ccc(CC(SC(N)=O)C(=O)O)cc2)nc1.
What is the InChIKey of 2-carbamoylsulfanyl-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]propanoic acid?
The InChIKey is WZBAVAAEQCBQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4S/c1-2-13-3-6-15(21-12-13)9-10-25-16-7-4-14(5-8-16)11-17(18(22)23)26-19(20)24/h3-8,12,17H,2,9-11H2,1H3,(H2,20,24)(H,22,23).
What are the key properties of 2-carbamoylsulfanyl-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]propanoic acid?
2-carbamoylsulfanyl-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]propanoic acid has a molecular weight of 374.46 g/mol, XLogP of 3.07, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamoylsulfanyl-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 58629732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).