(3S)-1-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]piperidine-3-carboxylic acid

C18H19NO3S2 — CID 119113694

IUPAC(3S)-1-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C(=O)c2ccccc2SCc2cccs2)C1
InChIInChI=1S/C18H19NO3S2/c20-17(19-9-3-5-13(11-19)18(21)22)15-7-1-2-8-16(15)24-12-14-6-4-10-23-14/h1-2,4,6-8,10,13H,3,5,9,11-12H2,(H,21,22)/t13-/m0/s1
InChIKeyOPCWYXLKRFWOHT-ZDUSSCGKSA-N
MW361.49 g/mol
LogP3.98
Rot. Bonds5

About (3S)-1-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]piperidine-3-carboxylic acid

(3S)-1-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]piperidine-3-carboxylic acid (PubChem CID 119113694) has the molecular formula C18H19NO3S2 and a molecular weight of 361.49 g/mol. Its IUPAC name is (3S)-1-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]piperidine-3-carboxylic acid
PubChem CID119113694
Molecular FormulaC18H19NO3S2
Molecular Weight361.49 g/mol
Exact Mass361.08
IUPAC Name(3S)-1-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C(=O)c2ccccc2SCc2cccs2)C1
InChIInChI=1S/C18H19NO3S2/c20-17(19-9-3-5-13(11-19)18(21)22)15-7-1-2-8-16(15)24-12-14-6-4-10-23-14/h1-2,4,6-8,10,13H,3,5,9,11-12H2,(H,21,22)/t13-/m0/s1
InChIKeyOPCWYXLKRFWOHT-ZDUSSCGKSA-N
XLogP3.98
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]piperidine-3-carboxylic acid
CID 119173516
6-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175438
(3R,4R)-4-cyclopropyl-1-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 120978747
[3-(methylaminomethyl)pyrrolidin-1-yl]-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone
CID 119540166
1,4-diazepan-1-yl-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone
CID 119416113
(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone
CID 30832846
(3R)-1-[(2S)-2-methyl-3-thiophen-2-ylpropanoyl]piperidine-3-carboxylic acid
CID 124576808
(3R)-1-(thiophene-2-carbonyl)piperidine-3-carboxylic acid
CID 858666
(4-fluorophenyl)-[4-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]piperazin-1-yl]methanone
CID 38388557
(3R)-1-(2-hydroxybenzoyl)piperidine-3-carboxylic acid
CID 30049767
1-[4-[4-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]piperazin-1-yl]phenyl]ethanone
CID 17466011
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone;hydrochloride
CID 120810274

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]piperidine-3-carboxylic acid (CID 119113694) is (3S)-1-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]piperidine-3-carboxylic acid is O=C(O)[C@H]1CCCN(C(=O)c2ccccc2SCc2cccs2)C1.
What is the InChIKey of (3S)-1-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]piperidine-3-carboxylic acid?
The InChIKey is OPCWYXLKRFWOHT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H19NO3S2/c20-17(19-9-3-5-13(11-19)18(21)22)15-7-1-2-8-16(15)24-12-14-6-4-10-23-14/h1-2,4,6-8,10,13H,3,5,9,11-12H2,(H,21,22)/t13-/m0/s1.
What are the key properties of (3S)-1-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]piperidine-3-carboxylic acid?
(3S)-1-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]piperidine-3-carboxylic acid has a molecular weight of 361.49 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 119113694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).