methyl 5-(4-chlorophenyl)-3-[(2-phenoxypyridine-3-carbonyl)amino]thiophene-2-carboxylate

C24H17ClN2O4S — CID 2814783

IUPACmethyl 5-(4-chlorophenyl)-3-[(2-phenoxypyridine-3-carbonyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccc(Cl)cc2)cc1NC(=O)c1cccnc1Oc1ccccc1
InChIInChI=1S/C24H17ClN2O4S/c1-30-24(29)21-19(14-20(32-21)15-9-11-16(25)12-10-15)27-22(28)18-8-5-13-26-23(18)31-17-6-3-2-4-7-17/h2-14H,1H3,(H,27,28)
InChIKeyQBQGVKMMCVVXAE-UHFFFAOYSA-N
MW464.93 g/mol
LogP6.29
Rot. Bonds6

About methyl 5-(4-chlorophenyl)-3-[(2-phenoxypyridine-3-carbonyl)amino]thiophene-2-carboxylate

methyl 5-(4-chlorophenyl)-3-[(2-phenoxypyridine-3-carbonyl)amino]thiophene-2-carboxylate (PubChem CID 2814783) has the molecular formula C24H17ClN2O4S and a molecular weight of 464.93 g/mol. Its IUPAC name is methyl 5-(4-chlorophenyl)-3-[(2-phenoxypyridine-3-carbonyl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-chlorophenyl)-3-[(2-phenoxypyridine-3-carbonyl)amino]thiophene-2-carboxylate
PubChem CID2814783
Molecular FormulaC24H17ClN2O4S
Molecular Weight464.93 g/mol
Exact Mass464.06
IUPAC Namemethyl 5-(4-chlorophenyl)-3-[(2-phenoxypyridine-3-carbonyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccc(Cl)cc2)cc1NC(=O)c1cccnc1Oc1ccccc1
InChIInChI=1S/C24H17ClN2O4S/c1-30-24(29)21-19(14-20(32-21)15-9-11-16(25)12-10-15)27-22(28)18-8-5-13-26-23(18)31-17-6-3-2-4-7-17/h2-14H,1H3,(H,27,28)
InChIKeyQBQGVKMMCVVXAE-UHFFFAOYSA-N
XLogP6.29
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.93
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-chlorophenyl)-3-[(2-phenoxypyridine-3-carbonyl)amino]thiophene-2-carboxylate?
The IUPAC name of methyl 5-(4-chlorophenyl)-3-[(2-phenoxypyridine-3-carbonyl)amino]thiophene-2-carboxylate (CID 2814783) is methyl 5-(4-chlorophenyl)-3-[(2-phenoxypyridine-3-carbonyl)amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-(4-chlorophenyl)-3-[(2-phenoxypyridine-3-carbonyl)amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-(4-chlorophenyl)-3-[(2-phenoxypyridine-3-carbonyl)amino]thiophene-2-carboxylate is COC(=O)c1sc(-c2ccc(Cl)cc2)cc1NC(=O)c1cccnc1Oc1ccccc1.
What is the InChIKey of methyl 5-(4-chlorophenyl)-3-[(2-phenoxypyridine-3-carbonyl)amino]thiophene-2-carboxylate?
The InChIKey is QBQGVKMMCVVXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClN2O4S/c1-30-24(29)21-19(14-20(32-21)15-9-11-16(25)12-10-15)27-22(28)18-8-5-13-26-23(18)31-17-6-3-2-4-7-17/h2-14H,1H3,(H,27,28).
What are the key properties of methyl 5-(4-chlorophenyl)-3-[(2-phenoxypyridine-3-carbonyl)amino]thiophene-2-carboxylate?
methyl 5-(4-chlorophenyl)-3-[(2-phenoxypyridine-3-carbonyl)amino]thiophene-2-carboxylate has a molecular weight of 464.93 g/mol, XLogP of 6.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-chlorophenyl)-3-[(2-phenoxypyridine-3-carbonyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 2814783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).