2-[(3-chloro-4-cyano-2-pyridinyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid

C12H12ClN3O4S — CID 107056304

IUPAC2-[(3-chloro-4-cyano-2-pyridinyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
SMILESN#Cc1ccnc(N(CC(=O)O)C2CCS(=O)(=O)C2)c1Cl
InChIInChI=1S/C12H12ClN3O4S/c13-11-8(5-14)1-3-15-12(11)16(6-10(17)18)9-2-4-21(19,20)7-9/h1,3,9H,2,4,6-7H2,(H,17,18)
InChIKeyHWUFZZQFSGUAHU-UHFFFAOYSA-N
MW329.77 g/mol
LogP0.68
Rot. Bonds4

About 2-[(3-chloro-4-cyano-2-pyridinyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid

2-[(3-chloro-4-cyano-2-pyridinyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid (PubChem CID 107056304) has the molecular formula C12H12ClN3O4S and a molecular weight of 329.77 g/mol. Its IUPAC name is 2-[(3-chloro-4-cyano-2-pyridinyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[(3-chloro-4-cyano-2-pyridinyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
PubChem CID107056304
Molecular FormulaC12H12ClN3O4S
Molecular Weight329.77 g/mol
Exact Mass329.02
IUPAC Name2-[(3-chloro-4-cyano-2-pyridinyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
SMILESN#Cc1ccnc(N(CC(=O)O)C2CCS(=O)(=O)C2)c1Cl
InChIInChI=1S/C12H12ClN3O4S/c13-11-8(5-14)1-3-15-12(11)16(6-10(17)18)9-2-4-21(19,20)7-9/h1,3,9H,2,4,6-7H2,(H,17,18)
InChIKeyHWUFZZQFSGUAHU-UHFFFAOYSA-N
XLogP0.68
TPSA111.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.77
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(3-chloro-4-cyano-2-pyridinyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid with MolForge

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Related Compounds

2-[(3-cyanopyrazin-2-yl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 62673900
2-(5-chloro-2-cyano-N-(1,1-dioxothiolan-3-yl)anilino)acetic acid
CID 63082931
2-[(3-chloro-4-cyano-2-pyridinyl)-(cyclopropylmethyl)amino]acetic acid
CID 107056300
2-(4-chloro-N-(1,1-dioxothiolan-3-yl)anilino)acetic acid
CID 60834017
2-[(3-chloro-4-cyano-2-pyridinyl)-methylamino]acetamide
CID 107056929
N-(2-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidine-4-carboxamide
CID 109310104
2-[(2-cyanophenyl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 60838541
2-[(6-carbamoyl-2-pyridinyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 64587954
2-[(1,1-dioxothiolan-3-yl)-(6-methoxy-5-methylpyrimidin-4-yl)amino]acetic acid
CID 66332129
2-[(1,1-dioxothiolan-3-yl)-(6-nitro-3-pyridinyl)amino]acetic acid
CID 60829518
3-chloro-2-[cyclopentyl(3-methylbutyl)amino]pyridine-4-carbonitrile
CID 107058051
N-(2-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide
CID 109309344

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-cyano-2-pyridinyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid?
The IUPAC name of 2-[(3-chloro-4-cyano-2-pyridinyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid (CID 107056304) is 2-[(3-chloro-4-cyano-2-pyridinyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid.
What is the SMILES notation for 2-[(3-chloro-4-cyano-2-pyridinyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid?
The canonical SMILES for 2-[(3-chloro-4-cyano-2-pyridinyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid is N#Cc1ccnc(N(CC(=O)O)C2CCS(=O)(=O)C2)c1Cl.
What is the InChIKey of 2-[(3-chloro-4-cyano-2-pyridinyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid?
The InChIKey is HWUFZZQFSGUAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O4S/c13-11-8(5-14)1-3-15-12(11)16(6-10(17)18)9-2-4-21(19,20)7-9/h1,3,9H,2,4,6-7H2,(H,17,18).
What are the key properties of 2-[(3-chloro-4-cyano-2-pyridinyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid?
2-[(3-chloro-4-cyano-2-pyridinyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid has a molecular weight of 329.77 g/mol, XLogP of 0.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-cyano-2-pyridinyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid is sourced from PubChem (CID 107056304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).