(3S,4R)-4-phenyl-1-(thieno[3,2-b]pyridin-6-ylmethyl)pyrrolidine-3-carboxylic acid

C19H18N2O2S — CID 154843913

IUPAC(3S,4R)-4-phenyl-1-(thieno[3,2-b]pyridin-6-ylmethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(Cc2cnc3ccsc3c2)C[C@H]1c1ccccc1
InChIInChI=1S/C19H18N2O2S/c22-19(23)16-12-21(11-15(16)14-4-2-1-3-5-14)10-13-8-18-17(20-9-13)6-7-24-18/h1-9,15-16H,10-12H2,(H,22,23)/t15-,16+/m0/s1
InChIKeyGKBILQIOOMZAIA-JKSUJKDBSA-N
MW338.43 g/mol
LogP3.60
Rot. Bonds4

About (3S,4R)-4-phenyl-1-(thieno[3,2-b]pyridin-6-ylmethyl)pyrrolidine-3-carboxylic acid

(3S,4R)-4-phenyl-1-(thieno[3,2-b]pyridin-6-ylmethyl)pyrrolidine-3-carboxylic acid (PubChem CID 154843913) has the molecular formula C19H18N2O2S and a molecular weight of 338.43 g/mol. Its IUPAC name is (3S,4R)-4-phenyl-1-(thieno[3,2-b]pyridin-6-ylmethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-phenyl-1-(thieno[3,2-b]pyridin-6-ylmethyl)pyrrolidine-3-carboxylic acid
PubChem CID154843913
Molecular FormulaC19H18N2O2S
Molecular Weight338.43 g/mol
Exact Mass338.11
IUPAC Name(3S,4R)-4-phenyl-1-(thieno[3,2-b]pyridin-6-ylmethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(Cc2cnc3ccsc3c2)C[C@H]1c1ccccc1
InChIInChI=1S/C19H18N2O2S/c22-19(23)16-12-21(11-15(16)14-4-2-1-3-5-14)10-13-8-18-17(20-9-13)6-7-24-18/h1-9,15-16H,10-12H2,(H,22,23)/t15-,16+/m0/s1
InChIKeyGKBILQIOOMZAIA-JKSUJKDBSA-N
XLogP3.60
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid
CID 12922299
1-benzyl-4-(1,3-thiazol-2-yl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 165457313
(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid;ethane;iodoethane
CID 123682469
(3R,4S)-1-[(2-methylquinolin-6-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 167885486
(3R,4S)-1-benzyl-4-(3-chlorophenyl)pyrrolidine-3-carboxylic acid
CID 46839560
(3S,4S)-1-benzyl-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid
CID 124708767
1-benzyl-4-(4-cyanophenyl)pyrrolidine-3-carboxylic acid
CID 75217583
(3R,4S)-1-benzyl-4-(3-cyanophenyl)pyrrolidine-3-carboxylic acid
CID 46839570
1-benzyl-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 73012385
(3S,4S)-1-benzyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxylic acid
CID 124833087
1-benzyl-4-(4-tert-butylphenyl)pyrrolidine-3-carboxylic acid
CID 75217589
(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxamide
CID 91662836

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-phenyl-1-(thieno[3,2-b]pyridin-6-ylmethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-phenyl-1-(thieno[3,2-b]pyridin-6-ylmethyl)pyrrolidine-3-carboxylic acid (CID 154843913) is (3S,4R)-4-phenyl-1-(thieno[3,2-b]pyridin-6-ylmethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-phenyl-1-(thieno[3,2-b]pyridin-6-ylmethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-phenyl-1-(thieno[3,2-b]pyridin-6-ylmethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(Cc2cnc3ccsc3c2)C[C@H]1c1ccccc1.
What is the InChIKey of (3S,4R)-4-phenyl-1-(thieno[3,2-b]pyridin-6-ylmethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is GKBILQIOOMZAIA-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H18N2O2S/c22-19(23)16-12-21(11-15(16)14-4-2-1-3-5-14)10-13-8-18-17(20-9-13)6-7-24-18/h1-9,15-16H,10-12H2,(H,22,23)/t15-,16+/m0/s1.
What are the key properties of (3S,4R)-4-phenyl-1-(thieno[3,2-b]pyridin-6-ylmethyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-4-phenyl-1-(thieno[3,2-b]pyridin-6-ylmethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 338.43 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-phenyl-1-(thieno[3,2-b]pyridin-6-ylmethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 154843913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).