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

C18H14N2O2S — CID 122582257

IUPAC(3S)-3-[7-(4-cyanophenyl)thieno[3,2-c]pyridin-2-yl]butanoic acid
SMILESC[C@@H](CC(=O)O)c1cc2cncc(-c3ccc(C#N)cc3)c2s1
InChIInChI=1S/C18H14N2O2S/c1-11(6-17(21)22)16-7-14-9-20-10-15(18(14)23-16)13-4-2-12(8-19)3-5-13/h2-5,7,9-11H,6H2,1H3,(H,21,22)/t11-/m0/s1
InChIKeyZOWVDXMJQPTUNO-NSHDSACASA-N
MW322.39 g/mol
LogP4.41
Rot. Bonds4

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

(3S)-3-[7-(4-cyanophenyl)thieno[3,2-c]pyridin-2-yl]butanoic acid (PubChem CID 122582257) has the molecular formula C18H14N2O2S and a molecular weight of 322.39 g/mol. Its IUPAC name is (3S)-3-[7-(4-cyanophenyl)thieno[3,2-c]pyridin-2-yl]butanoic acid.

Molecular Properties

Compound Name(3S)-3-[7-(4-cyanophenyl)thieno[3,2-c]pyridin-2-yl]butanoic acid
PubChem CID122582257
Molecular FormulaC18H14N2O2S
Molecular Weight322.39 g/mol
Exact Mass322.08
IUPAC Name(3S)-3-[7-(4-cyanophenyl)thieno[3,2-c]pyridin-2-yl]butanoic acid
SMILESC[C@@H](CC(=O)O)c1cc2cncc(-c3ccc(C#N)cc3)c2s1
InChIInChI=1S/C18H14N2O2S/c1-11(6-17(21)22)16-7-14-9-20-10-15(18(14)23-16)13-4-2-12(8-19)3-5-13/h2-5,7,9-11H,6H2,1H3,(H,21,22)/t11-/m0/s1
InChIKeyZOWVDXMJQPTUNO-NSHDSACASA-N
XLogP4.41
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[7-(4-cyanophenyl)thieno[3,2-c]pyridin-2-yl]butanoic acid?
The IUPAC name of (3S)-3-[7-(4-cyanophenyl)thieno[3,2-c]pyridin-2-yl]butanoic acid (CID 122582257) is (3S)-3-[7-(4-cyanophenyl)thieno[3,2-c]pyridin-2-yl]butanoic acid.
What is the SMILES notation for (3S)-3-[7-(4-cyanophenyl)thieno[3,2-c]pyridin-2-yl]butanoic acid?
The canonical SMILES for (3S)-3-[7-(4-cyanophenyl)thieno[3,2-c]pyridin-2-yl]butanoic acid is C[C@@H](CC(=O)O)c1cc2cncc(-c3ccc(C#N)cc3)c2s1.
What is the InChIKey of (3S)-3-[7-(4-cyanophenyl)thieno[3,2-c]pyridin-2-yl]butanoic acid?
The InChIKey is ZOWVDXMJQPTUNO-NSHDSACASA-N. The full InChI is InChI=1S/C18H14N2O2S/c1-11(6-17(21)22)16-7-14-9-20-10-15(18(14)23-16)13-4-2-12(8-19)3-5-13/h2-5,7,9-11H,6H2,1H3,(H,21,22)/t11-/m0/s1.
What are the key properties of (3S)-3-[7-(4-cyanophenyl)thieno[3,2-c]pyridin-2-yl]butanoic acid?
(3S)-3-[7-(4-cyanophenyl)thieno[3,2-c]pyridin-2-yl]butanoic acid has a molecular weight of 322.39 g/mol, XLogP of 4.41, 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-cyanophenyl)thieno[3,2-c]pyridin-2-yl]butanoic acid is sourced from PubChem (CID 122582257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).