(3S)-3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoic acid

C22H16N2O2S — CID 122582148

IUPAC(3S)-3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoic acid
SMILESC[C@@H](CC(=O)O)c1cc2cncc(-c3ccc(C#N)c4ccccc34)c2s1
InChIInChI=1S/C22H16N2O2S/c1-13(8-21(25)26)20-9-15-11-24-12-19(22(15)27-20)18-7-6-14(10-23)16-4-2-3-5-17(16)18/h2-7,9,11-13H,8H2,1H3,(H,25,26)/t13-/m0/s1
InChIKeyDKQXXCORCHGPPV-ZDUSSCGKSA-N
MW372.45 g/mol
LogP5.57
Rot. Bonds4

About (3S)-3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoic acid

(3S)-3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoic acid (PubChem CID 122582148) has the molecular formula C22H16N2O2S and a molecular weight of 372.45 g/mol. Its IUPAC name is (3S)-3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoic acid.

Molecular Properties

Compound Name(3S)-3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoic acid
PubChem CID122582148
Molecular FormulaC22H16N2O2S
Molecular Weight372.45 g/mol
Exact Mass372.09
IUPAC Name(3S)-3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoic acid
SMILESC[C@@H](CC(=O)O)c1cc2cncc(-c3ccc(C#N)c4ccccc34)c2s1
InChIInChI=1S/C22H16N2O2S/c1-13(8-21(25)26)20-9-15-11-24-12-19(22(15)27-20)18-7-6-14(10-23)16-4-2-3-5-17(16)18/h2-7,9,11-13H,8H2,1H3,(H,25,26)/t13-/m0/s1
InChIKeyDKQXXCORCHGPPV-ZDUSSCGKSA-N
XLogP5.57
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.45
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoic acid with MolForge

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Related Compounds

Verinurad
CID 54767229
Puliginurad
CID 122582049
2-[2-Methyl-4-(4-methylphenyl)thieno[2,3-b]pyridin-5-yl]pentanoic acid
CID 71526738
2-[[3-[(4-Cyanonaphthalen-1-yl)methyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid
CID 139483446
US10266493, Example 2J
CID 54767397
US10266493, Example 4C
CID 70651169
1-[[3-(4-Cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl]cyclobutane-1-carboxylic acid
CID 118902123
1-[[3-(4-Cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl]cyclopentane-1-carboxylic acid
CID 118902124
4-[[3-(4-Cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]butanoic acid
CID 118902128
2-[1-[[3-(4-Cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetic acid
CID 118902129
3-[[3-(4-Cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl]cyclobutane-1-carboxylic acid
CID 118902131
4-[[3-(4-Cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-4-methylpentanoic acid
CID 118902149

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoic acid?
The IUPAC name of (3S)-3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoic acid (CID 122582148) is (3S)-3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoic acid.
What is the SMILES notation for (3S)-3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoic acid?
The canonical SMILES for (3S)-3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoic acid is C[C@@H](CC(=O)O)c1cc2cncc(-c3ccc(C#N)c4ccccc34)c2s1.
What is the InChIKey of (3S)-3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoic acid?
The InChIKey is DKQXXCORCHGPPV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H16N2O2S/c1-13(8-21(25)26)20-9-15-11-24-12-19(22(15)27-20)18-7-6-14(10-23)16-4-2-3-5-17(16)18/h2-7,9,11-13H,8H2,1H3,(H,25,26)/t13-/m0/s1.
What are the key properties of (3S)-3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoic acid?
(3S)-3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoic acid has a molecular weight of 372.45 g/mol, XLogP of 5.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoic acid is sourced from PubChem (CID 122582148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).