4-cyano-5-ethyl-3-[4-(3H-1,2,4-thiadiazol-2-yl)phenyl]thiophene-2-carboxylic acid;dihydrochloride

C16H15Cl2N3O2S2 — CID 159284297

IUPAC4-cyano-5-ethyl-3-[4-(3H-1,2,4-thiadiazol-2-yl)phenyl]thiophene-2-carboxylic acid;dihydrochloride
SMILESCCc1sc(C(=O)O)c(-c2ccc(N3CN=CS3)cc2)c1C#N.Cl.Cl
InChIInChI=1S/C16H13N3O2S2.2ClH/c1-2-13-12(7-17)14(15(23-13)16(20)21)10-3-5-11(6-4-10)19-8-18-9-22-19;;/h3-6,9H,2,8H2,1H3,(H,20,21);2*1H
InChIKeyKZHUATIORDNLLJ-UHFFFAOYSA-N
MW416.36 g/mol
LogP4.84
Rot. Bonds4

About 4-cyano-5-ethyl-3-[4-(3H-1,2,4-thiadiazol-2-yl)phenyl]thiophene-2-carboxylic acid;dihydrochloride

4-cyano-5-ethyl-3-[4-(3H-1,2,4-thiadiazol-2-yl)phenyl]thiophene-2-carboxylic acid;dihydrochloride (PubChem CID 159284297) has the molecular formula C16H15Cl2N3O2S2 and a molecular weight of 416.36 g/mol. Its IUPAC name is 4-cyano-5-ethyl-3-[4-(3H-1,2,4-thiadiazol-2-yl)phenyl]thiophene-2-carboxylic acid;dihydrochloride.

Molecular Properties

Compound Name4-cyano-5-ethyl-3-[4-(3H-1,2,4-thiadiazol-2-yl)phenyl]thiophene-2-carboxylic acid;dihydrochloride
PubChem CID159284297
Molecular FormulaC16H15Cl2N3O2S2
Molecular Weight416.36 g/mol
Exact Mass415.00
IUPAC Name4-cyano-5-ethyl-3-[4-(3H-1,2,4-thiadiazol-2-yl)phenyl]thiophene-2-carboxylic acid;dihydrochloride
SMILESCCc1sc(C(=O)O)c(-c2ccc(N3CN=CS3)cc2)c1C#N.Cl.Cl
InChIInChI=1S/C16H13N3O2S2.2ClH/c1-2-13-12(7-17)14(15(23-13)16(20)21)10-3-5-11(6-4-10)19-8-18-9-22-19;;/h3-6,9H,2,8H2,1H3,(H,20,21);2*1H
InChIKeyKZHUATIORDNLLJ-UHFFFAOYSA-N
XLogP4.84
TPSA76.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.36
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-cyano-5-ethyl-3-[4-(2-methylsulfanylphenyl)phenyl]thiophene-2-carboxylic acid
CID 58873070
4-cyano-3-[4-[5-[cyano(ethyl)carbamoyl]thiophen-2-yl]phenyl]-5-ethylthiophene-2-carboxylic acid
CID 91131002
3-[4-[3-(acetamidomethyl)phenyl]phenyl]-4-cyano-5-ethylthiophene-2-carboxylic acid
CID 91095883
ethyl 4-cyano-3-[4-(5-cyanothiophen-2-yl)phenyl]-5-ethylthiophene-2-carboxylate
CID 58873139
4-cyano-3-(4-fluorophenyl)-5-methylsulfanylthiophene-2-carboxylic acid
CID 626225
5-amino-3-(4-chlorophenyl)-4-cyanothiophene-2-carboxylic acid
CID 54763675
4-(4-bromophenyl)-2-ethyl-5-formylthiophene-3-carbonitrile
CID 89107889
3-(4-chlorophenyl)-4-cyano-5-morpholin-4-ylsulfanylthiophene-2-carboxylic acid
CID 118137970
4-cyano-3-[4-(2-cyanophenyl)phenyl]-5-(trifluoromethyl)thiophene-2-carboxylic acid
CID 68525752
4-cyano-5-ethyl-1-methyl-3-(4-pyrimidin-5-ylphenyl)pyrrole-2-carboxylic acid
CID 70335283
2-amino-5-ethyl-4-(4-methylphenyl)thiophene-3-carbonitrile
CID 82028214
4-cyano-5-methylsulfanyl-3-[4-(propan-2-ylcarbamoyl)phenyl]thiophene-2-carboxylic acid
CID 68524574

Frequently Asked Questions

What is the IUPAC name of 4-cyano-5-ethyl-3-[4-(3H-1,2,4-thiadiazol-2-yl)phenyl]thiophene-2-carboxylic acid;dihydrochloride?
The IUPAC name of 4-cyano-5-ethyl-3-[4-(3H-1,2,4-thiadiazol-2-yl)phenyl]thiophene-2-carboxylic acid;dihydrochloride (CID 159284297) is 4-cyano-5-ethyl-3-[4-(3H-1,2,4-thiadiazol-2-yl)phenyl]thiophene-2-carboxylic acid;dihydrochloride.
What is the SMILES notation for 4-cyano-5-ethyl-3-[4-(3H-1,2,4-thiadiazol-2-yl)phenyl]thiophene-2-carboxylic acid;dihydrochloride?
The canonical SMILES for 4-cyano-5-ethyl-3-[4-(3H-1,2,4-thiadiazol-2-yl)phenyl]thiophene-2-carboxylic acid;dihydrochloride is CCc1sc(C(=O)O)c(-c2ccc(N3CN=CS3)cc2)c1C#N.Cl.Cl.
What is the InChIKey of 4-cyano-5-ethyl-3-[4-(3H-1,2,4-thiadiazol-2-yl)phenyl]thiophene-2-carboxylic acid;dihydrochloride?
The InChIKey is KZHUATIORDNLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2S2.2ClH/c1-2-13-12(7-17)14(15(23-13)16(20)21)10-3-5-11(6-4-10)19-8-18-9-22-19;;/h3-6,9H,2,8H2,1H3,(H,20,21);2*1H.
What are the key properties of 4-cyano-5-ethyl-3-[4-(3H-1,2,4-thiadiazol-2-yl)phenyl]thiophene-2-carboxylic acid;dihydrochloride?
4-cyano-5-ethyl-3-[4-(3H-1,2,4-thiadiazol-2-yl)phenyl]thiophene-2-carboxylic acid;dihydrochloride has a molecular weight of 416.36 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-5-ethyl-3-[4-(3H-1,2,4-thiadiazol-2-yl)phenyl]thiophene-2-carboxylic acid;dihydrochloride is sourced from PubChem (CID 159284297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).