[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate

C19H13ClN2O3S — CID 8760936

IUPAC[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESN#CCN(C(=O)COC(=O)c1sc2ccccc2c1Cl)c1ccccc1
InChIInChI=1S/C19H13ClN2O3S/c20-17-14-8-4-5-9-15(14)26-18(17)19(24)25-12-16(23)22(11-10-21)13-6-2-1-3-7-13/h1-9H,11-12H2
InChIKeyRPBZVNAJXFMZJY-UHFFFAOYSA-N
MW384.84 g/mol
LogP4.27
Rot. Bonds5

About [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate

[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 8760936) has the molecular formula C19H13ClN2O3S and a molecular weight of 384.84 g/mol. Its IUPAC name is [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
PubChem CID8760936
Molecular FormulaC19H13ClN2O3S
Molecular Weight384.84 g/mol
Exact Mass384.03
IUPAC Name[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESN#CCN(C(=O)COC(=O)c1sc2ccccc2c1Cl)c1ccccc1
InChIInChI=1S/C19H13ClN2O3S/c20-17-14-8-4-5-9-15(14)26-18(17)19(24)25-12-16(23)22(11-10-21)13-6-2-1-3-7-13/h1-9H,11-12H2
InChIKeyRPBZVNAJXFMZJY-UHFFFAOYSA-N
XLogP4.27
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.84
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

cyanomethyl 3-chloro-1-benzothiophene-2-carboxylate
CID 2395417
(2-amino-2-oxoethyl) 3-chloro-1-benzothiophene-2-carboxylate
CID 2357135
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-chlorobenzoate
CID 7838552
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 8524791
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 8535655
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-fluorobenzoate
CID 7863913
[2-[(2-methoxy-2-oxoethyl)-methylamino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 9291017
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 7867425
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] pyridine-2-carboxylate
CID 7775974
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-methoxybenzoate
CID 7985868
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 7395272
[2-(ethylamino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 2693362

Frequently Asked Questions

What is the IUPAC name of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate (CID 8760936) is [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate is N#CCN(C(=O)COC(=O)c1sc2ccccc2c1Cl)c1ccccc1.
What is the InChIKey of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is RPBZVNAJXFMZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN2O3S/c20-17-14-8-4-5-9-15(14)26-18(17)19(24)25-12-16(23)22(11-10-21)13-6-2-1-3-7-13/h1-9H,11-12H2.
What are the key properties of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate?
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 384.84 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 8760936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).