methyl 2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-4-phenylthiophene-3-carboxylate

C23H18N2O4S — CID 1222720

IUPACmethyl 2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-4-phenylthiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1c(-c2ccccc2)noc1C
InChIInChI=1S/C23H18N2O4S/c1-14-18(20(25-29-14)16-11-7-4-8-12-16)21(26)24-22-19(23(27)28-2)17(13-30-22)15-9-5-3-6-10-15/h3-13H,1-2H3,(H,24,26)
InChIKeyBEOZAXAVDAIVNH-UHFFFAOYSA-N
MW418.47 g/mol
LogP5.42
Rot. Bonds5

About methyl 2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-4-phenylthiophene-3-carboxylate

methyl 2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-4-phenylthiophene-3-carboxylate (PubChem CID 1222720) has the molecular formula C23H18N2O4S and a molecular weight of 418.47 g/mol. Its IUPAC name is methyl 2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-4-phenylthiophene-3-carboxylate
PubChem CID1222720
Molecular FormulaC23H18N2O4S
Molecular Weight418.47 g/mol
Exact Mass418.10
IUPAC Namemethyl 2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-4-phenylthiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1c(-c2ccccc2)noc1C
InChIInChI=1S/C23H18N2O4S/c1-14-18(20(25-29-14)16-11-7-4-8-12-16)21(26)24-22-19(23(27)28-2)17(13-30-22)15-9-5-3-6-10-15/h3-13H,1-2H3,(H,24,26)
InChIKeyBEOZAXAVDAIVNH-UHFFFAOYSA-N
XLogP5.42
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.47
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-4-phenylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-4-phenylthiophene-3-carboxylate (CID 1222720) is methyl 2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-4-phenylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-4-phenylthiophene-3-carboxylate is COC(=O)c1c(-c2ccccc2)csc1NC(=O)c1c(-c2ccccc2)noc1C.
What is the InChIKey of methyl 2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-4-phenylthiophene-3-carboxylate?
The InChIKey is BEOZAXAVDAIVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O4S/c1-14-18(20(25-29-14)16-11-7-4-8-12-16)21(26)24-22-19(23(27)28-2)17(13-30-22)15-9-5-3-6-10-15/h3-13H,1-2H3,(H,24,26).
What are the key properties of methyl 2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-4-phenylthiophene-3-carboxylate?
methyl 2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-4-phenylthiophene-3-carboxylate has a molecular weight of 418.47 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 1222720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).