4-cyanobutyl thiophene-2-carboxylate

C10H11NO2S — CID 132538634

IUPAC4-cyanobutyl thiophene-2-carboxylate
SMILESN#CCCCCOC(=O)c1cccs1
InChIInChI=1S/C10H11NO2S/c11-6-2-1-3-7-13-10(12)9-5-4-8-14-9/h4-5,8H,1-3,7H2
InChIKeyYQRXBSGRMSWXBR-UHFFFAOYSA-N
MW209.27 g/mol
LogP2.60
Rot. Bonds5

About 4-cyanobutyl thiophene-2-carboxylate

4-cyanobutyl thiophene-2-carboxylate (PubChem CID 132538634) has the molecular formula C10H11NO2S and a molecular weight of 209.27 g/mol. Its IUPAC name is 4-cyanobutyl thiophene-2-carboxylate.

Molecular Properties

Compound Name4-cyanobutyl thiophene-2-carboxylate
PubChem CID132538634
Molecular FormulaC10H11NO2S
Molecular Weight209.27 g/mol
Exact Mass209.05
IUPAC Name4-cyanobutyl thiophene-2-carboxylate
SMILESN#CCCCCOC(=O)c1cccs1
InChIInChI=1S/C10H11NO2S/c11-6-2-1-3-7-13-10(12)9-5-4-8-14-9/h4-5,8H,1-3,7H2
InChIKeyYQRXBSGRMSWXBR-UHFFFAOYSA-N
XLogP2.60
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

heptyl thiophene-2-carboxylate
CID 574115
4-(2-methylprop-2-enoyloxy)butyl thiophene-2-carboxylate
CID 21182205
2-sulfanylethyl thiophene-2-carboxylate
CID 175040305
5-cyanopentyl benzoate
CID 118627179
3-(thiophene-2-carbonyloxy)propanoic acid
CID 138555972
aminomethyl thiophene-2-carboxylate
CID 142796710
2-(2-methoxyethoxy)ethyl thiophene-2-carboxylate
CID 174814348
3-(dibutylamino)propyl thiophene-2-carboxylate;hydrochloride
CID 3032008
2-(dimethylamino)ethyl thiophene-2-carboxylate;hydrochloride
CID 52998113
1-aminopropan-2-yl thiophene-2-carboxylate
CID 175287982
N-(2-cyanoethyl)thiophene-2-carboxamide
CID 60656092
3-cyanopropyl 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 24557088

Frequently Asked Questions

What is the IUPAC name of 4-cyanobutyl thiophene-2-carboxylate?
The IUPAC name of 4-cyanobutyl thiophene-2-carboxylate (CID 132538634) is 4-cyanobutyl thiophene-2-carboxylate.
What is the SMILES notation for 4-cyanobutyl thiophene-2-carboxylate?
The canonical SMILES for 4-cyanobutyl thiophene-2-carboxylate is N#CCCCCOC(=O)c1cccs1.
What is the InChIKey of 4-cyanobutyl thiophene-2-carboxylate?
The InChIKey is YQRXBSGRMSWXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2S/c11-6-2-1-3-7-13-10(12)9-5-4-8-14-9/h4-5,8H,1-3,7H2.
What are the key properties of 4-cyanobutyl thiophene-2-carboxylate?
4-cyanobutyl thiophene-2-carboxylate has a molecular weight of 209.27 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyanobutyl thiophene-2-carboxylate is sourced from PubChem (CID 132538634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).