[1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-chloropyridine-3-carboxylate

C22H19ClN2O5S — CID 4026000

IUPAC[1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-chloropyridine-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)C(C)OC(=O)c1cccnc1Cl
InChIInChI=1S/C22H19ClN2O5S/c1-3-29-21(27)16-12-17(14-8-5-4-6-9-14)31-20(16)25-19(26)13(2)30-22(28)15-10-7-11-24-18(15)23/h4-13H,3H2,1-2H3,(H,25,26)
InChIKeyNLOHVVJHFAXIEG-UHFFFAOYSA-N
MW458.92 g/mol
LogP4.82
Rot. Bonds7

About [1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-chloropyridine-3-carboxylate

[1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-chloropyridine-3-carboxylate (PubChem CID 4026000) has the molecular formula C22H19ClN2O5S and a molecular weight of 458.92 g/mol. Its IUPAC name is [1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-chloropyridine-3-carboxylate
PubChem CID4026000
Molecular FormulaC22H19ClN2O5S
Molecular Weight458.92 g/mol
Exact Mass458.07
IUPAC Name[1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-chloropyridine-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)C(C)OC(=O)c1cccnc1Cl
InChIInChI=1S/C22H19ClN2O5S/c1-3-29-21(27)16-12-17(14-8-5-4-6-9-14)31-20(16)25-19(26)13(2)30-22(28)15-10-7-11-24-18(15)23/h4-13H,3H2,1-2H3,(H,25,26)
InChIKeyNLOHVVJHFAXIEG-UHFFFAOYSA-N
XLogP4.82
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.92
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-chloropyridine-3-carboxylate?
The IUPAC name of [1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-chloropyridine-3-carboxylate (CID 4026000) is [1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-chloropyridine-3-carboxylate.
What is the SMILES notation for [1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-chloropyridine-3-carboxylate?
The canonical SMILES for [1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-chloropyridine-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)C(C)OC(=O)c1cccnc1Cl.
What is the InChIKey of [1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-chloropyridine-3-carboxylate?
The InChIKey is NLOHVVJHFAXIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O5S/c1-3-29-21(27)16-12-17(14-8-5-4-6-9-14)31-20(16)25-19(26)13(2)30-22(28)15-10-7-11-24-18(15)23/h4-13H,3H2,1-2H3,(H,25,26).
What are the key properties of [1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-chloropyridine-3-carboxylate?
[1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-chloropyridine-3-carboxylate has a molecular weight of 458.92 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-chloropyridine-3-carboxylate is sourced from PubChem (CID 4026000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).