2-[2-[(3-chloropyridine-4-carbonyl)amino]ethylsulfanyl]acetic acid

C10H11ClN2O3S — CID 120526506

IUPAC2-[2-[(3-chloropyridine-4-carbonyl)amino]ethylsulfanyl]acetic acid
SMILESO=C(O)CSCCNC(=O)c1ccncc1Cl
InChIInChI=1S/C10H11ClN2O3S/c11-8-5-12-2-1-7(8)10(16)13-3-4-17-6-9(14)15/h1-2,5H,3-4,6H2,(H,13,16)(H,14,15)
InChIKeyXDRSIWHGWNFSQD-UHFFFAOYSA-N
MW274.73 g/mol
LogP1.28
Rot. Bonds6

About 2-[2-[(3-chloropyridine-4-carbonyl)amino]ethylsulfanyl]acetic acid

2-[2-[(3-chloropyridine-4-carbonyl)amino]ethylsulfanyl]acetic acid (PubChem CID 120526506) has the molecular formula C10H11ClN2O3S and a molecular weight of 274.73 g/mol. Its IUPAC name is 2-[2-[(3-chloropyridine-4-carbonyl)amino]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(3-chloropyridine-4-carbonyl)amino]ethylsulfanyl]acetic acid
PubChem CID120526506
Molecular FormulaC10H11ClN2O3S
Molecular Weight274.73 g/mol
Exact Mass274.02
IUPAC Name2-[2-[(3-chloropyridine-4-carbonyl)amino]ethylsulfanyl]acetic acid
SMILESO=C(O)CSCCNC(=O)c1ccncc1Cl
InChIInChI=1S/C10H11ClN2O3S/c11-8-5-12-2-1-7(8)10(16)13-3-4-17-6-9(14)15/h1-2,5H,3-4,6H2,(H,13,16)(H,14,15)
InChIKeyXDRSIWHGWNFSQD-UHFFFAOYSA-N
XLogP1.28
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.73
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bromoethyl)-3-chloropyridine-4-carboxamide
CID 66482611
2-[2-[(3-chloropyridine-4-carbonyl)amino]ethoxy]acetic acid
CID 79456698
3-chloro-N-(3-chloropropyl)pyridine-4-carboxamide
CID 66482803
N-(3-amino-3-sulfanylidenepropyl)-3-chloropyridine-4-carboxamide
CID 66462619
3-chloro-N-[3-(methylamino)-3-oxopropyl]pyridine-4-carboxamide
CID 66482781
3-chloro-N-[2-(1H-imidazol-5-yl)ethyl]pyridine-4-carboxamide
CID 66483968
3-[[(3-chloropyridine-4-carbonyl)amino]methyl]-5-methylhexanoic acid
CID 66462020
3-chloro-N-[2-(methanesulfonamido)ethyl]pyridine-4-carboxamide
CID 66464224
3-[[(3-chloropyridine-4-carbonyl)amino]methyl]pentanoic acid
CID 81066288
N-[2-(2-bromoethoxy)ethyl]-3-chloropyridine-4-carboxamide
CID 114309395
2-[2-[(4-methylpyrimidine-5-carbonyl)amino]ethylsulfanyl]acetic acid
CID 120526403
3-chloro-N-(3-imidazol-1-ylpropyl)pyridine-4-carboxamide
CID 66463625

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-chloropyridine-4-carbonyl)amino]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[(3-chloropyridine-4-carbonyl)amino]ethylsulfanyl]acetic acid (CID 120526506) is 2-[2-[(3-chloropyridine-4-carbonyl)amino]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[(3-chloropyridine-4-carbonyl)amino]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[(3-chloropyridine-4-carbonyl)amino]ethylsulfanyl]acetic acid is O=C(O)CSCCNC(=O)c1ccncc1Cl.
What is the InChIKey of 2-[2-[(3-chloropyridine-4-carbonyl)amino]ethylsulfanyl]acetic acid?
The InChIKey is XDRSIWHGWNFSQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O3S/c11-8-5-12-2-1-7(8)10(16)13-3-4-17-6-9(14)15/h1-2,5H,3-4,6H2,(H,13,16)(H,14,15).
What are the key properties of 2-[2-[(3-chloropyridine-4-carbonyl)amino]ethylsulfanyl]acetic acid?
2-[2-[(3-chloropyridine-4-carbonyl)amino]ethylsulfanyl]acetic acid has a molecular weight of 274.73 g/mol, XLogP of 1.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-chloropyridine-4-carbonyl)amino]ethylsulfanyl]acetic acid is sourced from PubChem (CID 120526506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).