[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-chloropyridine-2-carboxylate

C13H8ClN3O3S — CID 8904958

IUPAC[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-chloropyridine-2-carboxylate
SMILESN#Cc1ccsc1NC(=O)COC(=O)c1cc(Cl)ccn1
InChIInChI=1S/C13H8ClN3O3S/c14-9-1-3-16-10(5-9)13(19)20-7-11(18)17-12-8(6-15)2-4-21-12/h1-5H,7H2,(H,17,18)
InChIKeyLGSBNZCMTCOAJR-UHFFFAOYSA-N
MW321.75 g/mol
LogP2.46
Rot. Bonds4

About [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-chloropyridine-2-carboxylate

[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-chloropyridine-2-carboxylate (PubChem CID 8904958) has the molecular formula C13H8ClN3O3S and a molecular weight of 321.75 g/mol. Its IUPAC name is [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-chloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-chloropyridine-2-carboxylate
PubChem CID8904958
Molecular FormulaC13H8ClN3O3S
Molecular Weight321.75 g/mol
Exact Mass321.00
IUPAC Name[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-chloropyridine-2-carboxylate
SMILESN#Cc1ccsc1NC(=O)COC(=O)c1cc(Cl)ccn1
InChIInChI=1S/C13H8ClN3O3S/c14-9-1-3-16-10(5-9)13(19)20-7-11(18)17-12-8(6-15)2-4-21-12/h1-5H,7H2,(H,17,18)
InChIKeyLGSBNZCMTCOAJR-UHFFFAOYSA-N
XLogP2.46
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.75
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 16524911
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 2416131
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3,5-dichloro-4-methoxybenzoate
CID 9125784
2-(2-bromo-4-chlorophenoxy)-N-(3-cyanothiophen-2-yl)acetamide
CID 2117847
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 7997092
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-chloropyridine-2-carboxylate
CID 8906394
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 4-chloropyridine-2-carboxylate
CID 8905906
[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl] 4-chloropyridine-2-carboxylate
CID 8804340
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 4-chloropyridine-2-carboxylate
CID 8804293
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] cyclopropanecarboxylate
CID 3912539
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-bromo-4-methoxybenzoate
CID 8875978
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2626907

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-chloropyridine-2-carboxylate?
The IUPAC name of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-chloropyridine-2-carboxylate (CID 8904958) is [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-chloropyridine-2-carboxylate.
What is the SMILES notation for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-chloropyridine-2-carboxylate?
The canonical SMILES for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-chloropyridine-2-carboxylate is N#Cc1ccsc1NC(=O)COC(=O)c1cc(Cl)ccn1.
What is the InChIKey of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-chloropyridine-2-carboxylate?
The InChIKey is LGSBNZCMTCOAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClN3O3S/c14-9-1-3-16-10(5-9)13(19)20-7-11(18)17-12-8(6-15)2-4-21-12/h1-5H,7H2,(H,17,18).
What are the key properties of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-chloropyridine-2-carboxylate?
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-chloropyridine-2-carboxylate has a molecular weight of 321.75 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-chloropyridine-2-carboxylate is sourced from PubChem (CID 8904958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).