2-[2-(diethylamino)ethylsulfanyl]-3-propanoylbenzoic acid

C16H23NO3S — CID 24803278

IUPAC2-[2-(diethylamino)ethylsulfanyl]-3-propanoylbenzoic acid
SMILESCCC(=O)c1cccc(C(=O)O)c1SCCN(CC)CC
InChIInChI=1S/C16H23NO3S/c1-4-14(18)12-8-7-9-13(16(19)20)15(12)21-11-10-17(5-2)6-3/h7-9H,4-6,10-11H2,1-3H3,(H,19,20)
InChIKeyLDBNZULQOKRPAA-UHFFFAOYSA-N
MW309.43 g/mol
LogP3.41
Rot. Bonds9

About 2-[2-(diethylamino)ethylsulfanyl]-3-propanoylbenzoic acid

2-[2-(diethylamino)ethylsulfanyl]-3-propanoylbenzoic acid (PubChem CID 24803278) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is 2-[2-(diethylamino)ethylsulfanyl]-3-propanoylbenzoic acid.

Molecular Properties

Compound Name2-[2-(diethylamino)ethylsulfanyl]-3-propanoylbenzoic acid
PubChem CID24803278
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name2-[2-(diethylamino)ethylsulfanyl]-3-propanoylbenzoic acid
SMILESCCC(=O)c1cccc(C(=O)O)c1SCCN(CC)CC
InChIInChI=1S/C16H23NO3S/c1-4-14(18)12-8-7-9-13(16(19)20)15(12)21-11-10-17(5-2)6-3/h7-9H,4-6,10-11H2,1-3H3,(H,19,20)
InChIKeyLDBNZULQOKRPAA-UHFFFAOYSA-N
XLogP3.41
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-aminobenzoic acid;N,N-diethylethanamine
CID 69228024
1-[5-[2-(diethylamino)ethylsulfanyl]-2-pyridinyl]propan-1-one
CID 112584005
2-[2-(diethylamino)ethylsulfanyl]-4-methylpyrimidine-5-carboxylic acid
CID 83184002
2-(2-propanoylphenyl)benzoic acid
CID 15194783
4-[2-(diethylamino)ethylsulfanyl]-2-methylpyrimidine-5-carboxylic acid
CID 114214988
2-(diethylamino)-3-[2-(diethylamino)ethyl]benzoic acid
CID 175521616
1-[2-[2-(diethylamino)ethoxy]phenyl]propan-1-one;hydrobromide
CID 117068814
2-carboxyphenolate;N,N-diethylpropan-1-amine
CID 54677140
2-[2-(diethylamino)ethylcarbamoyl]benzoic acid
CID 17218370
3-[ethyl(2-phenylsulfanylethyl)amino]propanoic acid
CID 79227461
3-bromo-4-[2-(diethylamino)ethylsulfanyl]benzoic acid
CID 82802188
2-(2-methoxyethylsulfanyl)-3-methylbenzoic acid
CID 107112661

Frequently Asked Questions

What is the IUPAC name of 2-[2-(diethylamino)ethylsulfanyl]-3-propanoylbenzoic acid?
The IUPAC name of 2-[2-(diethylamino)ethylsulfanyl]-3-propanoylbenzoic acid (CID 24803278) is 2-[2-(diethylamino)ethylsulfanyl]-3-propanoylbenzoic acid.
What is the SMILES notation for 2-[2-(diethylamino)ethylsulfanyl]-3-propanoylbenzoic acid?
The canonical SMILES for 2-[2-(diethylamino)ethylsulfanyl]-3-propanoylbenzoic acid is CCC(=O)c1cccc(C(=O)O)c1SCCN(CC)CC.
What is the InChIKey of 2-[2-(diethylamino)ethylsulfanyl]-3-propanoylbenzoic acid?
The InChIKey is LDBNZULQOKRPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-4-14(18)12-8-7-9-13(16(19)20)15(12)21-11-10-17(5-2)6-3/h7-9H,4-6,10-11H2,1-3H3,(H,19,20).
What are the key properties of 2-[2-(diethylamino)ethylsulfanyl]-3-propanoylbenzoic acid?
2-[2-(diethylamino)ethylsulfanyl]-3-propanoylbenzoic acid has a molecular weight of 309.43 g/mol, XLogP of 3.41, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diethylamino)ethylsulfanyl]-3-propanoylbenzoic acid is sourced from PubChem (CID 24803278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).