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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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).