[4-(4-chlorophenyl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carbonyl] 4-(4-chlorophenyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylate

C38H25Cl2FN2O5S2 — CID 91389516

IUPAC[4-(4-chlorophenyl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carbonyl] 4-(4-chlorophenyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylate
SMILESO=C(CCc1ccccc1)Nc1scc(-c2ccc(Cl)cc2)c1C(=O)OC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)c1cccc(F)c1
InChIInChI=1S/C38H25Cl2FN2O5S2/c39-26-14-10-23(11-15-26)29-20-49-35(42-31(44)18-9-22-5-2-1-3-6-22)32(29)37(46)48-38(47)33-30(24-12-16-27(40)17-13-24)21-50-36(33)43-34(45)25-7-4-8-28(41)19-25/h1-8,10-17,19-21H,9,18H2,(H,42,44)(H,43,45)
InChIKeyYGMIROGEDMAXNK-UHFFFAOYSA-N
MW743.67 g/mol
LogP10.41
Rot. Bonds10

About [4-(4-chlorophenyl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carbonyl] 4-(4-chlorophenyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylate

[4-(4-chlorophenyl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carbonyl] 4-(4-chlorophenyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylate (PubChem CID 91389516) has the molecular formula C38H25Cl2FN2O5S2 and a molecular weight of 743.67 g/mol. Its IUPAC name is [4-(4-chlorophenyl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carbonyl] 4-(4-chlorophenyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Name[4-(4-chlorophenyl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carbonyl] 4-(4-chlorophenyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylate
PubChem CID91389516
Molecular FormulaC38H25Cl2FN2O5S2
Molecular Weight743.67 g/mol
Exact Mass742.06
IUPAC Name[4-(4-chlorophenyl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carbonyl] 4-(4-chlorophenyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylate
SMILESO=C(CCc1ccccc1)Nc1scc(-c2ccc(Cl)cc2)c1C(=O)OC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)c1cccc(F)c1
InChIInChI=1S/C38H25Cl2FN2O5S2/c39-26-14-10-23(11-15-26)29-20-49-35(42-31(44)18-9-22-5-2-1-3-6-22)32(29)37(46)48-38(47)33-30(24-12-16-27(40)17-13-24)21-50-36(33)43-34(45)25-7-4-8-28(41)19-25/h1-8,10-17,19-21H,9,18H2,(H,42,44)(H,43,45)
InChIKeyYGMIROGEDMAXNK-UHFFFAOYSA-N
XLogP10.41
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.67
LogP ≤ 510.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-bromophenyl)-2-[3-(4-fluorophenyl)propanoylamino]thiophene-3-carbonyl] 4-(4-bromophenyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylate
CID 91085298
4-(4-chlorophenyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid
CID 23992898
4-(4-chlorophenyl)-2-[3-(4-fluorophenyl)propanoylamino]thiophene-3-carboxylic acid
CID 25227060
4-(4-ethylphenyl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid
CID 28859866
4-(4-chlorophenyl)-2-(4-phenylbutanoylamino)thiophene-3-carboxylic acid
CID 58295534
4-(3-chlorophenyl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid
CID 25225583
2-[(3-fluorobenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid
CID 25225584
5-tert-butyl-4-(4-chlorophenyl)-2-[3-(3-fluorophenyl)propanoylamino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(2-chlorophenyl)methoxycarbonylamino]thiophene-3-carboxylic acid
CID 160879325
methyl 4-(4-chlorophenyl)-2-[(4-fluorobenzoyl)amino]thiophene-3-carboxylate
CID 1020959
methyl 4-(4-chlorophenyl)-2-[(4-phenylbenzoyl)amino]thiophene-3-carboxylate
CID 2241845
methyl 4-(4-chlorophenyl)-2-[(3-ethoxybenzoyl)amino]thiophene-3-carboxylate
CID 108801740
4-(2,4-dichlorophenyl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid
CID 25225581

Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenyl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carbonyl] 4-(4-chlorophenyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylate?
The IUPAC name of [4-(4-chlorophenyl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carbonyl] 4-(4-chlorophenyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylate (CID 91389516) is [4-(4-chlorophenyl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carbonyl] 4-(4-chlorophenyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylate.
What is the SMILES notation for [4-(4-chlorophenyl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carbonyl] 4-(4-chlorophenyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylate?
The canonical SMILES for [4-(4-chlorophenyl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carbonyl] 4-(4-chlorophenyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylate is O=C(CCc1ccccc1)Nc1scc(-c2ccc(Cl)cc2)c1C(=O)OC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)c1cccc(F)c1.
What is the InChIKey of [4-(4-chlorophenyl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carbonyl] 4-(4-chlorophenyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylate?
The InChIKey is YGMIROGEDMAXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H25Cl2FN2O5S2/c39-26-14-10-23(11-15-26)29-20-49-35(42-31(44)18-9-22-5-2-1-3-6-22)32(29)37(46)48-38(47)33-30(24-12-16-27(40)17-13-24)21-50-36(33)43-34(45)25-7-4-8-28(41)19-25/h1-8,10-17,19-21H,9,18H2,(H,42,44)(H,43,45).
What are the key properties of [4-(4-chlorophenyl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carbonyl] 4-(4-chlorophenyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylate?
[4-(4-chlorophenyl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carbonyl] 4-(4-chlorophenyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylate has a molecular weight of 743.67 g/mol, XLogP of 10.41, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenyl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carbonyl] 4-(4-chlorophenyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylate is sourced from PubChem (CID 91389516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).