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

C14H10ClN3O3S — CID 16524911

IUPAC[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate
SMILESN#Cc1ccsc1NC(=O)COC(=O)c1ccc(Cl)c(N)c1
InChIInChI=1S/C14H10ClN3O3S/c15-10-2-1-8(5-11(10)17)14(20)21-7-12(19)18-13-9(6-16)3-4-22-13/h1-5H,7,17H2,(H,18,19)
InChIKeyTZHFIHYVXHIDJU-UHFFFAOYSA-N
MW335.77 g/mol
LogP2.65
Rot. Bonds4

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

[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate (PubChem CID 16524911) has the molecular formula C14H10ClN3O3S and a molecular weight of 335.77 g/mol. Its IUPAC name is [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate.

Molecular Properties

Compound Name[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate
PubChem CID16524911
Molecular FormulaC14H10ClN3O3S
Molecular Weight335.77 g/mol
Exact Mass335.01
IUPAC Name[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate
SMILESN#Cc1ccsc1NC(=O)COC(=O)c1ccc(Cl)c(N)c1
InChIInChI=1S/C14H10ClN3O3S/c15-10-2-1-8(5-11(10)17)14(20)21-7-12(19)18-13-9(6-16)3-4-22-13/h1-5H,7,17H2,(H,18,19)
InChIKeyTZHFIHYVXHIDJU-UHFFFAOYSA-N
XLogP2.65
TPSA105.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.77
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3,5-dichloro-4-methoxybenzoate
CID 9125784
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-bromo-4-methoxybenzoate
CID 8875978
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-chloropyridine-2-carboxylate
CID 8904958
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-(pyrrolidin-1-ium-1-ylmethyl)benzoate
CID 9473621
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-amino-4-chlorobenzoate
CID 7764963
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 7997092
[2-(4-bromoanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2571645
[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-pyrrolidin-1-ylsulfonylbenzoate
CID 4853662
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 7764949
ethyl 2-[[2-(3-amino-4-chlorobenzoyl)oxyacetyl]amino]-5-ethylthiophene-3-carboxylate
CID 7764845
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] cyclopropanecarboxylate
CID 3912539

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate?
The IUPAC name of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate (CID 16524911) is [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate.
What is the SMILES notation for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate?
The canonical SMILES for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate is N#Cc1ccsc1NC(=O)COC(=O)c1ccc(Cl)c(N)c1.
What is the InChIKey of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate?
The InChIKey is TZHFIHYVXHIDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3O3S/c15-10-2-1-8(5-11(10)17)14(20)21-7-12(19)18-13-9(6-16)3-4-22-13/h1-5H,7,17H2,(H,18,19).
What are the key properties of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate?
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate has a molecular weight of 335.77 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 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] 3-amino-4-chlorobenzoate is sourced from PubChem (CID 16524911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).