1-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]piperidine-2-carboxylic acid

C13H16ClNO3S2 — CID 43171079

IUPAC1-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(=O)CSCc1ccc(Cl)s1
InChIInChI=1S/C13H16ClNO3S2/c14-11-5-4-9(20-11)7-19-8-12(16)15-6-2-1-3-10(15)13(17)18/h4-5,10H,1-3,6-8H2,(H,17,18)
InChIKeyAJYWHNMHZZXZNP-UHFFFAOYSA-N
MW333.86 g/mol
LogP3.10
Rot. Bonds5

About 1-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]piperidine-2-carboxylic acid

1-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]piperidine-2-carboxylic acid (PubChem CID 43171079) has the molecular formula C13H16ClNO3S2 and a molecular weight of 333.86 g/mol. Its IUPAC name is 1-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]piperidine-2-carboxylic acid
PubChem CID43171079
Molecular FormulaC13H16ClNO3S2
Molecular Weight333.86 g/mol
Exact Mass333.03
IUPAC Name1-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(=O)CSCc1ccc(Cl)s1
InChIInChI=1S/C13H16ClNO3S2/c14-11-5-4-9(20-11)7-19-8-12(16)15-6-2-1-3-10(15)13(17)18/h4-5,10H,1-3,6-8H2,(H,17,18)
InChIKeyAJYWHNMHZZXZNP-UHFFFAOYSA-N
XLogP3.10
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.86
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-[3-(5-chlorothiophen-2-yl)propanoyl]piperidine-2-carboxylic acid
CID 75499802
methyl 1-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylate
CID 112733684
1-[2-(2,6-dichlorophenyl)acetyl]piperidine-2-carboxylic acid
CID 43239840
1-[2-[(4-cyanophenyl)methylsulfanyl]acetyl]pyrrolidine-2-carboxylic acid
CID 84556784
(2S)-1-[3-bromo-4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 54052188
(2S)-1-(4-phenylbutanoyl)piperidine-2-carboxylic acid
CID 15080754
1-[2-(2,4-dichlorophenyl)acetyl]azepane-2-carboxylic acid
CID 64558807
1-[2-(cyanomethylsulfanyl)acetyl]azepane-2-carboxylic acid
CID 64559185
2-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-[2-(hydroxymethyl)cyclohexyl]acetamide
CID 103860458
(2S)-1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]pyrrolidine-2-carboxylic acid
CID 61136706
(2S)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxylic acid
CID 13208313
(2R)-1-[3-(2-chlorophenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 55151521

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]piperidine-2-carboxylic acid (CID 43171079) is 1-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]piperidine-2-carboxylic acid is O=C(O)C1CCCCN1C(=O)CSCc1ccc(Cl)s1.
What is the InChIKey of 1-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]piperidine-2-carboxylic acid?
The InChIKey is AJYWHNMHZZXZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3S2/c14-11-5-4-9(20-11)7-19-8-12(16)15-6-2-1-3-10(15)13(17)18/h4-5,10H,1-3,6-8H2,(H,17,18).
What are the key properties of 1-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]piperidine-2-carboxylic acid?
1-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]piperidine-2-carboxylic acid has a molecular weight of 333.86 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 43171079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).