5-[3-(phenylsulfanylmethyl)pyrrolidine-1-carbonyl]pyridine-2-carboxylic acid

C18H18N2O3S — CID 119139486

IUPAC5-[3-(phenylsulfanylmethyl)pyrrolidine-1-carbonyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(C(=O)N2CCC(CSc3ccccc3)C2)cn1
InChIInChI=1S/C18H18N2O3S/c21-17(14-6-7-16(18(22)23)19-10-14)20-9-8-13(11-20)12-24-15-4-2-1-3-5-15/h1-7,10,13H,8-9,11-12H2,(H,22,23)
InChIKeyRBUCNRTYTJVYQK-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.03
Rot. Bonds5

About 5-[3-(phenylsulfanylmethyl)pyrrolidine-1-carbonyl]pyridine-2-carboxylic acid

5-[3-(phenylsulfanylmethyl)pyrrolidine-1-carbonyl]pyridine-2-carboxylic acid (PubChem CID 119139486) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is 5-[3-(phenylsulfanylmethyl)pyrrolidine-1-carbonyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-(phenylsulfanylmethyl)pyrrolidine-1-carbonyl]pyridine-2-carboxylic acid
PubChem CID119139486
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Name5-[3-(phenylsulfanylmethyl)pyrrolidine-1-carbonyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(C(=O)N2CCC(CSc3ccccc3)C2)cn1
InChIInChI=1S/C18H18N2O3S/c21-17(14-6-7-16(18(22)23)19-10-14)20-9-8-13(11-20)12-24-15-4-2-1-3-5-15/h1-7,10,13H,8-9,11-12H2,(H,22,23)
InChIKeyRBUCNRTYTJVYQK-UHFFFAOYSA-N
XLogP3.03
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[3-(phenylsulfanylmethyl)pyrrolidine-1-carbonyl]pyrazine-2-carboxylic acid
CID 120685819
[(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 96568451
(5-fluoro-3-pyridinyl)-[(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methanone
CID 124574317
[4-(phenylsulfanylmethyl)piperidin-1-yl]-pyridin-3-ylmethanone
CID 84514656
2-[3-[3-(phenylsulfanylmethyl)pyrrolidine-1-carbonyl]phenoxy]acetic acid
CID 119186986
5-[4-[(2-fluorophenyl)methyl]piperidine-1-carbonyl]pyridine-2-carboxylic acid
CID 120695987
5-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)pyridine-2-carboxylic acid
CID 79117582
5-(4-hydroxypiperidine-1-carbonyl)pyridine-2-carboxylic acid
CID 43414812
(3S)-N-cyclopropyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboxamide
CID 96566331
(5-methylfuran-2-yl)-[(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methanone
CID 97318596
2-amino-2-phenyl-1-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one
CID 120593719
3H-benzimidazol-5-yl-[4-(phenylsulfanylmethyl)piperidin-1-yl]methanone
CID 110672466

Frequently Asked Questions

What is the IUPAC name of 5-[3-(phenylsulfanylmethyl)pyrrolidine-1-carbonyl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[3-(phenylsulfanylmethyl)pyrrolidine-1-carbonyl]pyridine-2-carboxylic acid (CID 119139486) is 5-[3-(phenylsulfanylmethyl)pyrrolidine-1-carbonyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[3-(phenylsulfanylmethyl)pyrrolidine-1-carbonyl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[3-(phenylsulfanylmethyl)pyrrolidine-1-carbonyl]pyridine-2-carboxylic acid is O=C(O)c1ccc(C(=O)N2CCC(CSc3ccccc3)C2)cn1.
What is the InChIKey of 5-[3-(phenylsulfanylmethyl)pyrrolidine-1-carbonyl]pyridine-2-carboxylic acid?
The InChIKey is RBUCNRTYTJVYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c21-17(14-6-7-16(18(22)23)19-10-14)20-9-8-13(11-20)12-24-15-4-2-1-3-5-15/h1-7,10,13H,8-9,11-12H2,(H,22,23).
What are the key properties of 5-[3-(phenylsulfanylmethyl)pyrrolidine-1-carbonyl]pyridine-2-carboxylic acid?
5-[3-(phenylsulfanylmethyl)pyrrolidine-1-carbonyl]pyridine-2-carboxylic acid has a molecular weight of 342.42 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(phenylsulfanylmethyl)pyrrolidine-1-carbonyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 119139486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).