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

C17H17N3O3S — CID 120685819

IUPAC5-[3-(phenylsulfanylmethyl)pyrrolidine-1-carbonyl]pyrazine-2-carboxylic acid
SMILESO=C(O)c1cnc(C(=O)N2CCC(CSc3ccccc3)C2)cn1
InChIInChI=1S/C17H17N3O3S/c21-16(14-8-19-15(9-18-14)17(22)23)20-7-6-12(10-20)11-24-13-4-2-1-3-5-13/h1-5,8-9,12H,6-7,10-11H2,(H,22,23)
InChIKeyIZDWMOBSRUHPCI-UHFFFAOYSA-N
MW343.41 g/mol
LogP2.43
Rot. Bonds5

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

5-[3-(phenylsulfanylmethyl)pyrrolidine-1-carbonyl]pyrazine-2-carboxylic acid (PubChem CID 120685819) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is 5-[3-(phenylsulfanylmethyl)pyrrolidine-1-carbonyl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-(phenylsulfanylmethyl)pyrrolidine-1-carbonyl]pyrazine-2-carboxylic acid
PubChem CID120685819
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC Name5-[3-(phenylsulfanylmethyl)pyrrolidine-1-carbonyl]pyrazine-2-carboxylic acid
SMILESO=C(O)c1cnc(C(=O)N2CCC(CSc3ccccc3)C2)cn1
InChIInChI=1S/C17H17N3O3S/c21-16(14-8-19-15(9-18-14)17(22)23)20-7-6-12(10-20)11-24-13-4-2-1-3-5-13/h1-5,8-9,12H,6-7,10-11H2,(H,22,23)
InChIKeyIZDWMOBSRUHPCI-UHFFFAOYSA-N
XLogP2.43
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[3-(phenylsulfanylmethyl)pyrrolidine-1-carbonyl]pyridine-2-carboxylic acid
CID 119139486
[(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 96568451
(5-fluoro-3-pyridinyl)-[(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methanone
CID 124574317
(3S)-N-cyclopropyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboxamide
CID 96566331
(5-methylfuran-2-yl)-[(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methanone
CID 97318596
2-[3-[3-(phenylsulfanylmethyl)pyrrolidine-1-carbonyl]phenoxy]acetic acid
CID 119186986
cyclopropyl-[3-(phenylsulfanylmethyl)piperidin-1-yl]methanone
CID 110672442
(2R)-2-methylsulfanyl-1-[(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one
CID 96568475
cyclobutyl-[4-(phenylsulfanylmethyl)piperidin-1-yl]methanone
CID 110672481
2-amino-2-phenyl-1-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one
CID 120593719
[4-(phenylsulfanylmethyl)piperidin-1-yl]-pyridin-3-ylmethanone
CID 84514656
N-(4-hydroxycyclohexyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboxamide
CID 111470923

Frequently Asked Questions

What is the IUPAC name of 5-[3-(phenylsulfanylmethyl)pyrrolidine-1-carbonyl]pyrazine-2-carboxylic acid?
The IUPAC name of 5-[3-(phenylsulfanylmethyl)pyrrolidine-1-carbonyl]pyrazine-2-carboxylic acid (CID 120685819) is 5-[3-(phenylsulfanylmethyl)pyrrolidine-1-carbonyl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-[3-(phenylsulfanylmethyl)pyrrolidine-1-carbonyl]pyrazine-2-carboxylic acid?
The canonical SMILES for 5-[3-(phenylsulfanylmethyl)pyrrolidine-1-carbonyl]pyrazine-2-carboxylic acid is O=C(O)c1cnc(C(=O)N2CCC(CSc3ccccc3)C2)cn1.
What is the InChIKey of 5-[3-(phenylsulfanylmethyl)pyrrolidine-1-carbonyl]pyrazine-2-carboxylic acid?
The InChIKey is IZDWMOBSRUHPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S/c21-16(14-8-19-15(9-18-14)17(22)23)20-7-6-12(10-20)11-24-13-4-2-1-3-5-13/h1-5,8-9,12H,6-7,10-11H2,(H,22,23).
What are the key properties of 5-[3-(phenylsulfanylmethyl)pyrrolidine-1-carbonyl]pyrazine-2-carboxylic acid?
5-[3-(phenylsulfanylmethyl)pyrrolidine-1-carbonyl]pyrazine-2-carboxylic acid has a molecular weight of 343.41 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(phenylsulfanylmethyl)pyrrolidine-1-carbonyl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 120685819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).