2-[2-[(2-chloro-4-methyl-3-pyridinyl)amino]-2-oxoethyl]sulfanylacetic acid

C10H11ClN2O3S — CID 104570056

IUPAC2-[2-[(2-chloro-4-methyl-3-pyridinyl)amino]-2-oxoethyl]sulfanylacetic acid
SMILESCc1ccnc(Cl)c1NC(=O)CSCC(=O)O
InChIInChI=1S/C10H11ClN2O3S/c1-6-2-3-12-10(11)9(6)13-7(14)4-17-5-8(15)16/h2-3H,4-5H2,1H3,(H,13,14)(H,15,16)
InChIKeySWMBHWXPFIPZQL-UHFFFAOYSA-N
MW274.73 g/mol
LogP1.80
Rot. Bonds5

About 2-[2-[(2-chloro-4-methyl-3-pyridinyl)amino]-2-oxoethyl]sulfanylacetic acid

2-[2-[(2-chloro-4-methyl-3-pyridinyl)amino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 104570056) has the molecular formula C10H11ClN2O3S and a molecular weight of 274.73 g/mol. Its IUPAC name is 2-[2-[(2-chloro-4-methyl-3-pyridinyl)amino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[(2-chloro-4-methyl-3-pyridinyl)amino]-2-oxoethyl]sulfanylacetic acid
PubChem CID104570056
Molecular FormulaC10H11ClN2O3S
Molecular Weight274.73 g/mol
Exact Mass274.02
IUPAC Name2-[2-[(2-chloro-4-methyl-3-pyridinyl)amino]-2-oxoethyl]sulfanylacetic acid
SMILESCc1ccnc(Cl)c1NC(=O)CSCC(=O)O
InChIInChI=1S/C10H11ClN2O3S/c1-6-2-3-12-10(11)9(6)13-7(14)4-17-5-8(15)16/h2-3H,4-5H2,1H3,(H,13,14)(H,15,16)
InChIKeySWMBHWXPFIPZQL-UHFFFAOYSA-N
XLogP1.80
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.73
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

3-[(2-chloro-4-methyl-3-pyridinyl)amino]-3-oxopropanoic acid
CID 65490498
(2-chloro-4-methyl-3-pyridinyl)carbamic acid
CID 88545589
N-(2-chloro-4-methyl-3-pyridinyl)-3-(methylamino)propanamide
CID 65489682
2-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanylacetic acid
CID 43237551
4-amino-N-(2-chloro-4-methyl-3-pyridinyl)-4-methylpentanamide
CID 65491474
N-(2-chloro-4-methyl-3-pyridinyl)-2-piperazin-1-ylacetamide
CID 65489482
ethyl N-(2-chloro-4-methyl-3-pyridinyl)carbamate
CID 65490501
5-amino-N-(2-chloro-4-methyl-3-pyridinyl)-4-methylpentanamide
CID 82688748
6-amino-N-(2-chloro-4-methyl-3-pyridinyl)-4-methylhexanamide
CID 65490877
2-amino-N-(2-chloro-4-methyl-3-pyridinyl)-2-ethylbutanamide
CID 79812641
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(2-chloro-4-methyl-3-pyridinyl)acetamide
CID 79614972
2-[2-[(2,6-dichloro-3-pyridinyl)amino]-2-oxoethyl]sulfanylacetic acid
CID 2782101

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-chloro-4-methyl-3-pyridinyl)amino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[(2-chloro-4-methyl-3-pyridinyl)amino]-2-oxoethyl]sulfanylacetic acid (CID 104570056) is 2-[2-[(2-chloro-4-methyl-3-pyridinyl)amino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[(2-chloro-4-methyl-3-pyridinyl)amino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[(2-chloro-4-methyl-3-pyridinyl)amino]-2-oxoethyl]sulfanylacetic acid is Cc1ccnc(Cl)c1NC(=O)CSCC(=O)O.
What is the InChIKey of 2-[2-[(2-chloro-4-methyl-3-pyridinyl)amino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is SWMBHWXPFIPZQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O3S/c1-6-2-3-12-10(11)9(6)13-7(14)4-17-5-8(15)16/h2-3H,4-5H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-[2-[(2-chloro-4-methyl-3-pyridinyl)amino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[(2-chloro-4-methyl-3-pyridinyl)amino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 274.73 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-chloro-4-methyl-3-pyridinyl)amino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 104570056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).