[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C19H18N2O3S — CID 7830664

IUPAC[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESN#CCN(C(=O)COC(=O)c1csc2c1CCCC2)c1ccccc1
InChIInChI=1S/C19H18N2O3S/c20-10-11-21(14-6-2-1-3-7-14)18(22)12-24-19(23)16-13-25-17-9-5-4-8-15(16)17/h1-3,6-7,13H,4-5,8-9,11-12H2
InChIKeyZJOIBKLBXXGYGY-UHFFFAOYSA-N
MW354.43 g/mol
LogP3.34
Rot. Bonds5

About [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 7830664) has the molecular formula C19H18N2O3S and a molecular weight of 354.43 g/mol. Its IUPAC name is [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Name[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID7830664
Molecular FormulaC19H18N2O3S
Molecular Weight354.43 g/mol
Exact Mass354.10
IUPAC Name[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESN#CCN(C(=O)COC(=O)c1csc2c1CCCC2)c1ccccc1
InChIInChI=1S/C19H18N2O3S/c20-10-11-21(14-6-2-1-3-7-14)18(22)12-24-19(23)16-13-25-17-9-5-4-8-15(16)17/h1-3,6-7,13H,4-5,8-9,11-12H2
InChIKeyZJOIBKLBXXGYGY-UHFFFAOYSA-N
XLogP3.34
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.34
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

[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7622979
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-fluorobenzoate
CID 7863913
[(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7835313
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 8524791
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] pyridine-2-carboxylate
CID 7775974
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 8535655
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 7867425
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-chlorobenzoate
CID 7838552
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] cyclohexanecarboxylate
CID 7958845
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-methoxybenzoate
CID 7985868
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-fluoro-4-methoxybenzoate
CID 8509401
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 7838762

Frequently Asked Questions

What is the IUPAC name of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 7830664) is [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is N#CCN(C(=O)COC(=O)c1csc2c1CCCC2)c1ccccc1.
What is the InChIKey of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is ZJOIBKLBXXGYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3S/c20-10-11-21(14-6-2-1-3-7-14)18(22)12-24-19(23)16-13-25-17-9-5-4-8-15(16)17/h1-3,6-7,13H,4-5,8-9,11-12H2.
What are the key properties of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 354.43 g/mol, XLogP of 3.34, 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] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 7830664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).