4-cyano-3-naphthalen-2-yl-5-propan-2-ylsulfanylthiophene-2-carboxylic acid

C19H15NO2S2 — CID 118138035

IUPAC4-cyano-3-naphthalen-2-yl-5-propan-2-ylsulfanylthiophene-2-carboxylic acid
SMILESCC(C)Sc1sc(C(=O)O)c(-c2ccc3ccccc3c2)c1C#N
InChIInChI=1S/C19H15NO2S2/c1-11(2)23-19-15(10-20)16(17(24-19)18(21)22)14-8-7-12-5-3-4-6-13(12)9-14/h3-9,11H,1-2H3,(H,21,22)
InChIKeyYCGKFGDMEGCMQJ-UHFFFAOYSA-N
MW353.47 g/mol
LogP5.64
Rot. Bonds4

About 4-cyano-3-naphthalen-2-yl-5-propan-2-ylsulfanylthiophene-2-carboxylic acid

4-cyano-3-naphthalen-2-yl-5-propan-2-ylsulfanylthiophene-2-carboxylic acid (PubChem CID 118138035) has the molecular formula C19H15NO2S2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 4-cyano-3-naphthalen-2-yl-5-propan-2-ylsulfanylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-cyano-3-naphthalen-2-yl-5-propan-2-ylsulfanylthiophene-2-carboxylic acid
PubChem CID118138035
Molecular FormulaC19H15NO2S2
Molecular Weight353.47 g/mol
Exact Mass353.05
IUPAC Name4-cyano-3-naphthalen-2-yl-5-propan-2-ylsulfanylthiophene-2-carboxylic acid
SMILESCC(C)Sc1sc(C(=O)O)c(-c2ccc3ccccc3c2)c1C#N
InChIInChI=1S/C19H15NO2S2/c1-11(2)23-19-15(10-20)16(17(24-19)18(21)22)14-8-7-12-5-3-4-6-13(12)9-14/h3-9,11H,1-2H3,(H,21,22)
InChIKeyYCGKFGDMEGCMQJ-UHFFFAOYSA-N
XLogP5.64
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.47
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-Fluorophenyl)-4-cyano-5-(isopropylthio)thiophene-2-carboxylic acid (1e)
CID 118137965
3-(4-Fluorophenyl)-4-cyano-5-(isopropylthio)thiophene-2-carboxylic acid (1d)
CID 118138008
3-(4-(Trifluoromethyl)phenyl)-4-cyano-5-(isopropylthio)thiophene-2-carboxylic acid (1g)
CID 129012594
CD2314
CID 15293210
3-(3-Biphenyl)-4-cyano-5-(isopropylthio)thiophene-2-carboxylic acid (1aa)
CID 71522037
3-(3-(Methoxycarbonyl)phenyl)-4-cyano-5-(isopropylthio)thiophene-2-carboxylic acid (1q)
CID 118138036
3-(4-Tert-butylphenyl)-4-cyano-5-(methylthio)thiophene-2-carboxylic acid
CID 16046205
3-(4-Tert-butylphenyl)-4-cyano-5-ethylthiophene-2-carboxylic acid
CID 16046206
3-(4-Tert-butylphenyl)-4-cyano-5-(ethylthio)thiophene-2-carboxylic acid
CID 44416383
3-(4-Tert-butylphenyl)-4-cyano-5-(methylsulfinyl)thiophene-2-carboxylic acid
CID 44416401
3-(4-Tert-butylphenyl)-4-cyano-5-(methylsulfonyl)thiophene-2-carboxylic acid
CID 44416680
6-Cyano-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid
CID 127025486

Frequently Asked Questions

What is the IUPAC name of 4-cyano-3-naphthalen-2-yl-5-propan-2-ylsulfanylthiophene-2-carboxylic acid?
The IUPAC name of 4-cyano-3-naphthalen-2-yl-5-propan-2-ylsulfanylthiophene-2-carboxylic acid (CID 118138035) is 4-cyano-3-naphthalen-2-yl-5-propan-2-ylsulfanylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-cyano-3-naphthalen-2-yl-5-propan-2-ylsulfanylthiophene-2-carboxylic acid?
The canonical SMILES for 4-cyano-3-naphthalen-2-yl-5-propan-2-ylsulfanylthiophene-2-carboxylic acid is CC(C)Sc1sc(C(=O)O)c(-c2ccc3ccccc3c2)c1C#N.
What is the InChIKey of 4-cyano-3-naphthalen-2-yl-5-propan-2-ylsulfanylthiophene-2-carboxylic acid?
The InChIKey is YCGKFGDMEGCMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO2S2/c1-11(2)23-19-15(10-20)16(17(24-19)18(21)22)14-8-7-12-5-3-4-6-13(12)9-14/h3-9,11H,1-2H3,(H,21,22).
What are the key properties of 4-cyano-3-naphthalen-2-yl-5-propan-2-ylsulfanylthiophene-2-carboxylic acid?
4-cyano-3-naphthalen-2-yl-5-propan-2-ylsulfanylthiophene-2-carboxylic acid has a molecular weight of 353.47 g/mol, XLogP of 5.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-3-naphthalen-2-yl-5-propan-2-ylsulfanylthiophene-2-carboxylic acid is sourced from PubChem (CID 118138035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).