3-(thiophene-2-carbonylamino)propyl 3-cyanobenzoate

C16H14N2O3S — CID 84562559

IUPAC3-(thiophene-2-carbonylamino)propyl 3-cyanobenzoate
SMILESN#Cc1cccc(C(=O)OCCCNC(=O)c2cccs2)c1
InChIInChI=1S/C16H14N2O3S/c17-11-12-4-1-5-13(10-12)16(20)21-8-3-7-18-15(19)14-6-2-9-22-14/h1-2,4-6,9-10H,3,7-8H2,(H,18,19)
InChIKeyXXHQKCGNRZYJSY-UHFFFAOYSA-N
MW314.37 g/mol
LogP2.60
Rot. Bonds6

About 3-(thiophene-2-carbonylamino)propyl 3-cyanobenzoate

3-(thiophene-2-carbonylamino)propyl 3-cyanobenzoate (PubChem CID 84562559) has the molecular formula C16H14N2O3S and a molecular weight of 314.37 g/mol. Its IUPAC name is 3-(thiophene-2-carbonylamino)propyl 3-cyanobenzoate.

Molecular Properties

Compound Name3-(thiophene-2-carbonylamino)propyl 3-cyanobenzoate
PubChem CID84562559
Molecular FormulaC16H14N2O3S
Molecular Weight314.37 g/mol
Exact Mass314.07
IUPAC Name3-(thiophene-2-carbonylamino)propyl 3-cyanobenzoate
SMILESN#Cc1cccc(C(=O)OCCCNC(=O)c2cccs2)c1
InChIInChI=1S/C16H14N2O3S/c17-11-12-4-1-5-13(10-12)16(20)21-8-3-7-18-15(19)14-6-2-9-22-14/h1-2,4-6,9-10H,3,7-8H2,(H,18,19)
InChIKeyXXHQKCGNRZYJSY-UHFFFAOYSA-N
XLogP2.60
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(thiophene-2-carbonylamino)propyl 4-chlorobenzoate
CID 84558990
N'-(3-cyanobenzoyl)thiophene-2-carbohydrazide
CID 7979408
3-(thiophene-2-carbonylamino)propyl acetate
CID 84560045
(3-cyanophenyl)methyl 2-(thiophene-2-carbonylamino)acetate
CID 7807944
N-[3-(3-cyanoanilino)-3-oxopropyl]thiophene-2-carboxamide
CID 17497876
3-cyanopropyl 3-cyanobenzoate
CID 46573563
propyl 3-cyanobenzoate
CID 43389575
N-(3-pyridin-4-yloxypropyl)thiophene-2-carboxamide
CID 15231495
N-(2-cyanoethyl)thiophene-2-carboxamide
CID 60656092
3-cyano-N-(4-cyanobutyl)benzamide
CID 63284789
N-[2-(carbamoylamino)ethyl]-3-cyanobenzamide
CID 78993904
N-[2-(2-aminoethoxy)ethyl]thiophene-2-carboxamide
CID 82354226

Frequently Asked Questions

What is the IUPAC name of 3-(thiophene-2-carbonylamino)propyl 3-cyanobenzoate?
The IUPAC name of 3-(thiophene-2-carbonylamino)propyl 3-cyanobenzoate (CID 84562559) is 3-(thiophene-2-carbonylamino)propyl 3-cyanobenzoate.
What is the SMILES notation for 3-(thiophene-2-carbonylamino)propyl 3-cyanobenzoate?
The canonical SMILES for 3-(thiophene-2-carbonylamino)propyl 3-cyanobenzoate is N#Cc1cccc(C(=O)OCCCNC(=O)c2cccs2)c1.
What is the InChIKey of 3-(thiophene-2-carbonylamino)propyl 3-cyanobenzoate?
The InChIKey is XXHQKCGNRZYJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3S/c17-11-12-4-1-5-13(10-12)16(20)21-8-3-7-18-15(19)14-6-2-9-22-14/h1-2,4-6,9-10H,3,7-8H2,(H,18,19).
What are the key properties of 3-(thiophene-2-carbonylamino)propyl 3-cyanobenzoate?
3-(thiophene-2-carbonylamino)propyl 3-cyanobenzoate has a molecular weight of 314.37 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(thiophene-2-carbonylamino)propyl 3-cyanobenzoate is sourced from PubChem (CID 84562559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).