propan-2-yl 2-[(2-chloropyridine-3-carbonyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate

C20H16ClFN2O3S — CID 1017742

IUPACpropan-2-yl 2-[(2-chloropyridine-3-carbonyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
SMILESCC(C)OC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)c1cccnc1Cl
InChIInChI=1S/C20H16ClFN2O3S/c1-11(2)27-20(26)16-15(12-5-7-13(22)8-6-12)10-28-19(16)24-18(25)14-4-3-9-23-17(14)21/h3-11H,1-2H3,(H,24,25)
InChIKeyUFVSZTDJWZAMGW-UHFFFAOYSA-N
MW418.88 g/mol
LogP5.42
Rot. Bonds5

About propan-2-yl 2-[(2-chloropyridine-3-carbonyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate

propan-2-yl 2-[(2-chloropyridine-3-carbonyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate (PubChem CID 1017742) has the molecular formula C20H16ClFN2O3S and a molecular weight of 418.88 g/mol. Its IUPAC name is propan-2-yl 2-[(2-chloropyridine-3-carbonyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[(2-chloropyridine-3-carbonyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
PubChem CID1017742
Molecular FormulaC20H16ClFN2O3S
Molecular Weight418.88 g/mol
Exact Mass418.06
IUPAC Namepropan-2-yl 2-[(2-chloropyridine-3-carbonyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
SMILESCC(C)OC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)c1cccnc1Cl
InChIInChI=1S/C20H16ClFN2O3S/c1-11(2)27-20(26)16-15(12-5-7-13(22)8-6-12)10-28-19(16)24-18(25)14-4-3-9-23-17(14)21/h3-11H,1-2H3,(H,24,25)
InChIKeyUFVSZTDJWZAMGW-UHFFFAOYSA-N
XLogP5.42
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.88
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(2-chloropyridine-3-carbonyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate?
The IUPAC name of propan-2-yl 2-[(2-chloropyridine-3-carbonyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate (CID 1017742) is propan-2-yl 2-[(2-chloropyridine-3-carbonyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-[(2-chloropyridine-3-carbonyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate?
The canonical SMILES for propan-2-yl 2-[(2-chloropyridine-3-carbonyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate is CC(C)OC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)c1cccnc1Cl.
What is the InChIKey of propan-2-yl 2-[(2-chloropyridine-3-carbonyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate?
The InChIKey is UFVSZTDJWZAMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN2O3S/c1-11(2)27-20(26)16-15(12-5-7-13(22)8-6-12)10-28-19(16)24-18(25)14-4-3-9-23-17(14)21/h3-11H,1-2H3,(H,24,25).
What are the key properties of propan-2-yl 2-[(2-chloropyridine-3-carbonyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate?
propan-2-yl 2-[(2-chloropyridine-3-carbonyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate has a molecular weight of 418.88 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(2-chloropyridine-3-carbonyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate is sourced from PubChem (CID 1017742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).