2-[(2-chloro-5-methylsulfanylbenzoyl)-[2-(dimethylamino)ethyl]amino]acetic acid

C14H19ClN2O3S — CID 103802576

IUPAC2-[(2-chloro-5-methylsulfanylbenzoyl)-[2-(dimethylamino)ethyl]amino]acetic acid
SMILESCSc1ccc(Cl)c(C(=O)N(CCN(C)C)CC(=O)O)c1
InChIInChI=1S/C14H19ClN2O3S/c1-16(2)6-7-17(9-13(18)19)14(20)11-8-10(21-3)4-5-12(11)15/h4-5,8H,6-7,9H2,1-3H3,(H,18,19)
InChIKeyLHMUSVFXLDBKAW-UHFFFAOYSA-N
MW330.84 g/mol
LogP2.15
Rot. Bonds7

About 2-[(2-chloro-5-methylsulfanylbenzoyl)-[2-(dimethylamino)ethyl]amino]acetic acid

2-[(2-chloro-5-methylsulfanylbenzoyl)-[2-(dimethylamino)ethyl]amino]acetic acid (PubChem CID 103802576) has the molecular formula C14H19ClN2O3S and a molecular weight of 330.84 g/mol. Its IUPAC name is 2-[(2-chloro-5-methylsulfanylbenzoyl)-[2-(dimethylamino)ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(2-chloro-5-methylsulfanylbenzoyl)-[2-(dimethylamino)ethyl]amino]acetic acid
PubChem CID103802576
Molecular FormulaC14H19ClN2O3S
Molecular Weight330.84 g/mol
Exact Mass330.08
IUPAC Name2-[(2-chloro-5-methylsulfanylbenzoyl)-[2-(dimethylamino)ethyl]amino]acetic acid
SMILESCSc1ccc(Cl)c(C(=O)N(CCN(C)C)CC(=O)O)c1
InChIInChI=1S/C14H19ClN2O3S/c1-16(2)6-7-17(9-13(18)19)14(20)11-8-10(21-3)4-5-12(11)15/h4-5,8H,6-7,9H2,1-3H3,(H,18,19)
InChIKeyLHMUSVFXLDBKAW-UHFFFAOYSA-N
XLogP2.15
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.84
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(dimethylamino)ethyl-(2-methyl-5-methylsulfanylbenzoyl)amino]acetic acid
CID 103802836
2-chloro-N-ethyl-N-(3-hydroxypropyl)-5-methylsulfanylbenzamide
CID 113339473
2-[2-(dimethylamino)ethyl-(2-methylsulfanylbenzoyl)amino]acetic acid
CID 107424030
2-chloro-N-ethyl-N-(2-hydroxy-2-methylpropyl)-5-methylsulfanylbenzamide
CID 79381069
2-chloro-N-(3-hydroxypropyl)-N-methyl-5-methylsulfanylbenzamide
CID 114230616
3-[tert-butyl-(2-chloro-5-methylsulfanylbenzoyl)amino]propanoic acid
CID 60826969
2-[2-(dimethylamino)ethyl-(4-fluoro-2-iodobenzoyl)amino]acetic acid
CID 103802814
N-(2-aminoethyl)-2-chloro-5-methylsulfanyl-N-(2-phenylethyl)benzamide
CID 120886368
2-[(3-bromo-2-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]acetic acid
CID 107423704
N-(2-aminoethyl)-2-chloro-5-methylsulfanyl-N-(2-phenylethyl)benzamide;hydrochloride
CID 120886367
N-(2-aminoethyl)-2-chloro-5-methylsulfanylbenzamide
CID 61379070
2-[(2-chloro-4,5-difluorobenzoyl)-propylamino]acetic acid
CID 61007189

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-5-methylsulfanylbenzoyl)-[2-(dimethylamino)ethyl]amino]acetic acid?
The IUPAC name of 2-[(2-chloro-5-methylsulfanylbenzoyl)-[2-(dimethylamino)ethyl]amino]acetic acid (CID 103802576) is 2-[(2-chloro-5-methylsulfanylbenzoyl)-[2-(dimethylamino)ethyl]amino]acetic acid.
What is the SMILES notation for 2-[(2-chloro-5-methylsulfanylbenzoyl)-[2-(dimethylamino)ethyl]amino]acetic acid?
The canonical SMILES for 2-[(2-chloro-5-methylsulfanylbenzoyl)-[2-(dimethylamino)ethyl]amino]acetic acid is CSc1ccc(Cl)c(C(=O)N(CCN(C)C)CC(=O)O)c1.
What is the InChIKey of 2-[(2-chloro-5-methylsulfanylbenzoyl)-[2-(dimethylamino)ethyl]amino]acetic acid?
The InChIKey is LHMUSVFXLDBKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3S/c1-16(2)6-7-17(9-13(18)19)14(20)11-8-10(21-3)4-5-12(11)15/h4-5,8H,6-7,9H2,1-3H3,(H,18,19).
What are the key properties of 2-[(2-chloro-5-methylsulfanylbenzoyl)-[2-(dimethylamino)ethyl]amino]acetic acid?
2-[(2-chloro-5-methylsulfanylbenzoyl)-[2-(dimethylamino)ethyl]amino]acetic acid has a molecular weight of 330.84 g/mol, XLogP of 2.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-5-methylsulfanylbenzoyl)-[2-(dimethylamino)ethyl]amino]acetic acid is sourced from PubChem (CID 103802576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).