1-[(5-chlorothiophen-2-yl)-(5-ethylthiophen-2-yl)methyl]piperidine-3-carboxylic acid

C17H20ClNO2S2 — CID 5202248

IUPAC1-[(5-chlorothiophen-2-yl)-(5-ethylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
SMILESCCc1ccc(C(c2ccc(Cl)s2)N2CCCC(C(=O)O)C2)s1
InChIInChI=1S/C17H20ClNO2S2/c1-2-12-5-6-13(22-12)16(14-7-8-15(18)23-14)19-9-3-4-11(10-19)17(20)21/h5-8,11,16H,2-4,9-10H2,1H3,(H,20,21)
InChIKeySEAUDRQIRYQCGJ-UHFFFAOYSA-N
MW369.94 g/mol
LogP4.91
Rot. Bonds5

About 1-[(5-chlorothiophen-2-yl)-(5-ethylthiophen-2-yl)methyl]piperidine-3-carboxylic acid

1-[(5-chlorothiophen-2-yl)-(5-ethylthiophen-2-yl)methyl]piperidine-3-carboxylic acid (PubChem CID 5202248) has the molecular formula C17H20ClNO2S2 and a molecular weight of 369.94 g/mol. Its IUPAC name is 1-[(5-chlorothiophen-2-yl)-(5-ethylthiophen-2-yl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(5-chlorothiophen-2-yl)-(5-ethylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
PubChem CID5202248
Molecular FormulaC17H20ClNO2S2
Molecular Weight369.94 g/mol
Exact Mass369.06
IUPAC Name1-[(5-chlorothiophen-2-yl)-(5-ethylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
SMILESCCc1ccc(C(c2ccc(Cl)s2)N2CCCC(C(=O)O)C2)s1
InChIInChI=1S/C17H20ClNO2S2/c1-2-12-5-6-13(22-12)16(14-7-8-15(18)23-14)19-9-3-4-11(10-19)17(20)21/h5-8,11,16H,2-4,9-10H2,1H3,(H,20,21)
InChIKeySEAUDRQIRYQCGJ-UHFFFAOYSA-N
XLogP4.91
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.94
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(5-chlorothiophen-2-yl)-(4-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 4316282
1-[(5-ethylthiophen-2-yl)-naphthalen-2-ylmethyl]piperidine-3-carboxylic acid
CID 4213640
1-[(5-chlorothiophen-2-yl)-(3-methyl-4-pyridinyl)methyl]piperidine-3-carboxylic acid
CID 3561730
1-[(5-chlorothiophen-2-yl)-(5-fluoro-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4684788
1-[(2-chlorophenyl)-(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
CID 3984942
1-[(5-bromothiophen-2-yl)-(2-chlorophenyl)methyl]piperidine-3-carboxylic acid
CID 5031214
1-[(4-chlorophenyl)-(5-ethylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 3917885
1-(5-ethylthiophene-2-carbonyl)piperidine-3-carboxylic acid
CID 43355865
1-[bis(4-chlorophenyl)methyl]piperidine-3-carboxylic acid
CID 4588765
1-[(5-bromothiophen-2-yl)-(4-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 4287184
1-[(5-bromo-2-ethoxyphenyl)-(5-bromothiophen-2-yl)methyl]piperidine-3-carboxylic acid
CID 4272806
1-[(5-bromothiophen-2-yl)-(5-ethylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 4652876

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chlorothiophen-2-yl)-(5-ethylthiophen-2-yl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(5-chlorothiophen-2-yl)-(5-ethylthiophen-2-yl)methyl]piperidine-3-carboxylic acid (CID 5202248) is 1-[(5-chlorothiophen-2-yl)-(5-ethylthiophen-2-yl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(5-chlorothiophen-2-yl)-(5-ethylthiophen-2-yl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(5-chlorothiophen-2-yl)-(5-ethylthiophen-2-yl)methyl]piperidine-3-carboxylic acid is CCc1ccc(C(c2ccc(Cl)s2)N2CCCC(C(=O)O)C2)s1.
What is the InChIKey of 1-[(5-chlorothiophen-2-yl)-(5-ethylthiophen-2-yl)methyl]piperidine-3-carboxylic acid?
The InChIKey is SEAUDRQIRYQCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO2S2/c1-2-12-5-6-13(22-12)16(14-7-8-15(18)23-14)19-9-3-4-11(10-19)17(20)21/h5-8,11,16H,2-4,9-10H2,1H3,(H,20,21).
What are the key properties of 1-[(5-chlorothiophen-2-yl)-(5-ethylthiophen-2-yl)methyl]piperidine-3-carboxylic acid?
1-[(5-chlorothiophen-2-yl)-(5-ethylthiophen-2-yl)methyl]piperidine-3-carboxylic acid has a molecular weight of 369.94 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chlorothiophen-2-yl)-(5-ethylthiophen-2-yl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 5202248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).