4-[(2-carboxy-5-phenylthiophen-3-yl)-(2,4-dichlorobenzoyl)amino]piperidine-1-carboxylic acid

C24H20Cl2N2O5S — CID 22496247

IUPAC4-[(2-carboxy-5-phenylthiophen-3-yl)-(2,4-dichlorobenzoyl)amino]piperidine-1-carboxylic acid
SMILESO=C(O)c1sc(-c2ccccc2)cc1N(C(=O)c1ccc(Cl)cc1Cl)C1CCN(C(=O)O)CC1
InChIInChI=1S/C24H20Cl2N2O5S/c25-15-6-7-17(18(26)12-15)22(29)28(16-8-10-27(11-9-16)24(32)33)19-13-20(34-21(19)23(30)31)14-4-2-1-3-5-14/h1-7,12-13,16H,8-11H2,(H,30,31)(H,32,33)
InChIKeyDBKVNLWHPCXQEA-UHFFFAOYSA-N
MW519.41 g/mol
LogP6.21
Rot. Bonds5

About 4-[(2-carboxy-5-phenylthiophen-3-yl)-(2,4-dichlorobenzoyl)amino]piperidine-1-carboxylic acid

4-[(2-carboxy-5-phenylthiophen-3-yl)-(2,4-dichlorobenzoyl)amino]piperidine-1-carboxylic acid (PubChem CID 22496247) has the molecular formula C24H20Cl2N2O5S and a molecular weight of 519.41 g/mol. Its IUPAC name is 4-[(2-carboxy-5-phenylthiophen-3-yl)-(2,4-dichlorobenzoyl)amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2-carboxy-5-phenylthiophen-3-yl)-(2,4-dichlorobenzoyl)amino]piperidine-1-carboxylic acid
PubChem CID22496247
Molecular FormulaC24H20Cl2N2O5S
Molecular Weight519.41 g/mol
Exact Mass518.05
IUPAC Name4-[(2-carboxy-5-phenylthiophen-3-yl)-(2,4-dichlorobenzoyl)amino]piperidine-1-carboxylic acid
SMILESO=C(O)c1sc(-c2ccccc2)cc1N(C(=O)c1ccc(Cl)cc1Cl)C1CCN(C(=O)O)CC1
InChIInChI=1S/C24H20Cl2N2O5S/c25-15-6-7-17(18(26)12-15)22(29)28(16-8-10-27(11-9-16)24(32)33)19-13-20(34-21(19)23(30)31)14-4-2-1-3-5-14/h1-7,12-13,16H,8-11H2,(H,30,31)(H,32,33)
InChIKeyDBKVNLWHPCXQEA-UHFFFAOYSA-N
XLogP6.21
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.41
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-2-[(2-carboxy-5-phenylthiophen-3-yl)-(2,4-dichlorobenzoyl)amino]cyclohexyl]azanium chloride
CID 159731605
4-[[(2,4-dichlorobenzoyl)-(2-methoxycarbonyl-5-phenylthiophen-3-yl)amino]methyl]piperidine-1-carboxylic acid
CID 22496347
3-[(2,4-dichlorobenzoyl)-(oxan-4-yl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid
CID 24936670
[3-[cyclopentyl-(2,4-dichlorobenzoyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate
CID 68799403
[3-[(1-carbamimidoylpiperidin-4-yl)-(2,4-dichlorobenzoyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate
CID 68798302
3-[(2,4-dichlorobenzoyl)-(1,3-dioxolan-2-ylmethyl)amino]-5-phenylthiophene-2-carboxylic acid
CID 10028035
3-[(2,4-dichlorobenzoyl)-(1,3-thiazol-5-ylmethyl)amino]-5-phenylthiophene-2-carboxylic acid
CID 71080242
3-[[1-(methylcarbamoyl)piperidin-4-yl]-propanoylamino]-5-phenylthiophene-2-carboxylic acid
CID 71057511
5-phenyl-3-[propanoyl(thian-4-yl)amino]thiophene-2-carboxylic acid
CID 71057513
3-[(2,4-dichlorobenzoyl)-(2-methyl-3-oxo-2-azaspiro[4.5]decan-8-yl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid
CID 53234274
CID 59752348
CID 59752348
3-[(4-methylcyclohexanecarbonyl)-(1-phenylpiperidin-1-ium-4-yl)amino]-5-phenylthiophene-2-carboxylic acid chloride
CID 142679198

Frequently Asked Questions

What is the IUPAC name of 4-[(2-carboxy-5-phenylthiophen-3-yl)-(2,4-dichlorobenzoyl)amino]piperidine-1-carboxylic acid?
The IUPAC name of 4-[(2-carboxy-5-phenylthiophen-3-yl)-(2,4-dichlorobenzoyl)amino]piperidine-1-carboxylic acid (CID 22496247) is 4-[(2-carboxy-5-phenylthiophen-3-yl)-(2,4-dichlorobenzoyl)amino]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[(2-carboxy-5-phenylthiophen-3-yl)-(2,4-dichlorobenzoyl)amino]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[(2-carboxy-5-phenylthiophen-3-yl)-(2,4-dichlorobenzoyl)amino]piperidine-1-carboxylic acid is O=C(O)c1sc(-c2ccccc2)cc1N(C(=O)c1ccc(Cl)cc1Cl)C1CCN(C(=O)O)CC1.
What is the InChIKey of 4-[(2-carboxy-5-phenylthiophen-3-yl)-(2,4-dichlorobenzoyl)amino]piperidine-1-carboxylic acid?
The InChIKey is DBKVNLWHPCXQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2N2O5S/c25-15-6-7-17(18(26)12-15)22(29)28(16-8-10-27(11-9-16)24(32)33)19-13-20(34-21(19)23(30)31)14-4-2-1-3-5-14/h1-7,12-13,16H,8-11H2,(H,30,31)(H,32,33).
What are the key properties of 4-[(2-carboxy-5-phenylthiophen-3-yl)-(2,4-dichlorobenzoyl)amino]piperidine-1-carboxylic acid?
4-[(2-carboxy-5-phenylthiophen-3-yl)-(2,4-dichlorobenzoyl)amino]piperidine-1-carboxylic acid has a molecular weight of 519.41 g/mol, XLogP of 6.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-carboxy-5-phenylthiophen-3-yl)-(2,4-dichlorobenzoyl)amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 22496247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).