ethyl 2-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-4-phenylthiophene-3-carboxylate

C24H18Cl2N2O4S — CID 4116985

IUPACethyl 2-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1c(-c2c(Cl)cccc2Cl)noc1C
InChIInChI=1S/C24H18Cl2N2O4S/c1-3-31-24(30)19-15(14-8-5-4-6-9-14)12-33-23(19)27-22(29)18-13(2)32-28-21(18)20-16(25)10-7-11-17(20)26/h4-12H,3H2,1-2H3,(H,27,29)
InChIKeyLKIFVUUPCSWKOL-UHFFFAOYSA-N
MW501.39 g/mol
LogP7.11
Rot. Bonds6

About ethyl 2-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-4-phenylthiophene-3-carboxylate

ethyl 2-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-4-phenylthiophene-3-carboxylate (PubChem CID 4116985) has the molecular formula C24H18Cl2N2O4S and a molecular weight of 501.39 g/mol. Its IUPAC name is ethyl 2-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-4-phenylthiophene-3-carboxylate
PubChem CID4116985
Molecular FormulaC24H18Cl2N2O4S
Molecular Weight501.39 g/mol
Exact Mass500.04
IUPAC Nameethyl 2-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1c(-c2c(Cl)cccc2Cl)noc1C
InChIInChI=1S/C24H18Cl2N2O4S/c1-3-31-24(30)19-15(14-8-5-4-6-9-14)12-33-23(19)27-22(29)18-13(2)32-28-21(18)20-16(25)10-7-11-17(20)26/h4-12H,3H2,1-2H3,(H,27,29)
InChIKeyLKIFVUUPCSWKOL-UHFFFAOYSA-N
XLogP7.11
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.39
LogP ≤ 57.11
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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Related Compounds

ethyl 4-(4-chlorophenyl)-2-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]thiophene-3-carboxylate
CID 4288230
methyl 4-(4-chlorophenyl)-2-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]thiophene-3-carboxylate
CID 3635023
ethyl 4-phenyl-2-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]thiophene-3-carboxylate
CID 17253080
ethyl 2-[[5-(4-bromophenyl)-1,2-oxazole-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate
CID 15988898
ethyl 2-[2-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate
CID 1147646
ethyl 4-phenyl-2-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)thiophene-3-carboxylate
CID 15993280
ethyl 2-[[5-(3,4-dimethoxyphenyl)-1,2-oxazole-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate
CID 12005397
ethyl 2-[[2-(2,3-dichlorophenoxy)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 2382749
ethyl 4-(4-chlorophenyl)-2-[[4-[[4-(4-chlorophenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]benzoyl]amino]thiophene-3-carboxylate
CID 3550805
ethyl 2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 994819
ethyl 2-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate
CID 6140381
ethyl 2-(ethylcarbamoylamino)-4-phenylthiophene-3-carboxylate
CID 19850799

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-4-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-4-phenylthiophene-3-carboxylate (CID 4116985) is ethyl 2-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-4-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-4-phenylthiophene-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1c(-c2c(Cl)cccc2Cl)noc1C.
What is the InChIKey of ethyl 2-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-4-phenylthiophene-3-carboxylate?
The InChIKey is LKIFVUUPCSWKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2N2O4S/c1-3-31-24(30)19-15(14-8-5-4-6-9-14)12-33-23(19)27-22(29)18-13(2)32-28-21(18)20-16(25)10-7-11-17(20)26/h4-12H,3H2,1-2H3,(H,27,29).
What are the key properties of ethyl 2-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-4-phenylthiophene-3-carboxylate?
ethyl 2-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-4-phenylthiophene-3-carboxylate has a molecular weight of 501.39 g/mol, XLogP of 7.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 4116985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).