3-[[3-(carbamoylamino)-5-[2-(4-ethoxycarbonylphenyl)ethynyl]thiophene-2-carbonyl]amino]piperidine-1-carboxylic acid

C23H24N4O6S — CID 137363994

IUPAC3-[[3-(carbamoylamino)-5-[2-(4-ethoxycarbonylphenyl)ethynyl]thiophene-2-carbonyl]amino]piperidine-1-carboxylic acid
SMILESCCOC(=O)c1ccc(C#Cc2cc(NC(N)=O)c(C(=O)NC3CCCN(C(=O)O)C3)s2)cc1
InChIInChI=1S/C23H24N4O6S/c1-2-33-21(29)15-8-5-14(6-9-15)7-10-17-12-18(26-22(24)30)19(34-17)20(28)25-16-4-3-11-27(13-16)23(31)32/h5-6,8-9,12,16H,2-4,11,13H2,1H3,(H,25,28)(H,31,32)(H3,24,26,30)
InChIKeyJVINQLRDIBSMID-UHFFFAOYSA-N
MW484.53 g/mol
LogP2.69
Rot. Bonds5

About 3-[[3-(carbamoylamino)-5-[2-(4-ethoxycarbonylphenyl)ethynyl]thiophene-2-carbonyl]amino]piperidine-1-carboxylic acid

3-[[3-(carbamoylamino)-5-[2-(4-ethoxycarbonylphenyl)ethynyl]thiophene-2-carbonyl]amino]piperidine-1-carboxylic acid (PubChem CID 137363994) has the molecular formula C23H24N4O6S and a molecular weight of 484.53 g/mol. Its IUPAC name is 3-[[3-(carbamoylamino)-5-[2-(4-ethoxycarbonylphenyl)ethynyl]thiophene-2-carbonyl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[[3-(carbamoylamino)-5-[2-(4-ethoxycarbonylphenyl)ethynyl]thiophene-2-carbonyl]amino]piperidine-1-carboxylic acid
PubChem CID137363994
Molecular FormulaC23H24N4O6S
Molecular Weight484.53 g/mol
Exact Mass484.14
IUPAC Name3-[[3-(carbamoylamino)-5-[2-(4-ethoxycarbonylphenyl)ethynyl]thiophene-2-carbonyl]amino]piperidine-1-carboxylic acid
SMILESCCOC(=O)c1ccc(C#Cc2cc(NC(N)=O)c(C(=O)NC3CCCN(C(=O)O)C3)s2)cc1
InChIInChI=1S/C23H24N4O6S/c1-2-33-21(29)15-8-5-14(6-9-15)7-10-17-12-18(26-22(24)30)19(34-17)20(28)25-16-4-3-11-27(13-16)23(31)32/h5-6,8-9,12,16H,2-4,11,13H2,1H3,(H,25,28)(H,31,32)(H3,24,26,30)
InChIKeyJVINQLRDIBSMID-UHFFFAOYSA-N
XLogP2.69
TPSA151.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 52.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(carbamoylamino)-5-[2-(4-ethoxycarbonylphenyl)ethynyl]thiophene-2-carbonyl]amino]piperidine-1-carboxylic acid?
The IUPAC name of 3-[[3-(carbamoylamino)-5-[2-(4-ethoxycarbonylphenyl)ethynyl]thiophene-2-carbonyl]amino]piperidine-1-carboxylic acid (CID 137363994) is 3-[[3-(carbamoylamino)-5-[2-(4-ethoxycarbonylphenyl)ethynyl]thiophene-2-carbonyl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for 3-[[3-(carbamoylamino)-5-[2-(4-ethoxycarbonylphenyl)ethynyl]thiophene-2-carbonyl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for 3-[[3-(carbamoylamino)-5-[2-(4-ethoxycarbonylphenyl)ethynyl]thiophene-2-carbonyl]amino]piperidine-1-carboxylic acid is CCOC(=O)c1ccc(C#Cc2cc(NC(N)=O)c(C(=O)NC3CCCN(C(=O)O)C3)s2)cc1.
What is the InChIKey of 3-[[3-(carbamoylamino)-5-[2-(4-ethoxycarbonylphenyl)ethynyl]thiophene-2-carbonyl]amino]piperidine-1-carboxylic acid?
The InChIKey is JVINQLRDIBSMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O6S/c1-2-33-21(29)15-8-5-14(6-9-15)7-10-17-12-18(26-22(24)30)19(34-17)20(28)25-16-4-3-11-27(13-16)23(31)32/h5-6,8-9,12,16H,2-4,11,13H2,1H3,(H,25,28)(H,31,32)(H3,24,26,30).
What are the key properties of 3-[[3-(carbamoylamino)-5-[2-(4-ethoxycarbonylphenyl)ethynyl]thiophene-2-carbonyl]amino]piperidine-1-carboxylic acid?
3-[[3-(carbamoylamino)-5-[2-(4-ethoxycarbonylphenyl)ethynyl]thiophene-2-carbonyl]amino]piperidine-1-carboxylic acid has a molecular weight of 484.53 g/mol, XLogP of 2.69, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(carbamoylamino)-5-[2-(4-ethoxycarbonylphenyl)ethynyl]thiophene-2-carbonyl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 137363994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).