[4-(4-bromophenyl)-2-[3-(4-fluorophenyl)propanoylamino]thiophene-3-carbonyl] 4-(4-bromophenyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylate

C40H29Br2FN2O5S2 — CID 91085298

IUPAC[4-(4-bromophenyl)-2-[3-(4-fluorophenyl)propanoylamino]thiophene-3-carbonyl] 4-(4-bromophenyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylate
SMILESO=C(CCc1ccccc1)Nc1scc(-c2ccc(Br)cc2)c1C(=O)OC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)CCc1ccc(F)cc1
InChIInChI=1S/C40H29Br2FN2O5S2/c41-28-14-10-26(11-15-28)31-22-51-37(44-33(46)20-8-24-4-2-1-3-5-24)35(31)39(48)50-40(49)36-32(27-12-16-29(42)17-13-27)23-52-38(36)45-34(47)21-9-25-6-18-30(43)19-7-25/h1-7,10-19,22-23H,8-9,20-21H2,(H,44,46)(H,45,47)
InChIKeyQVAZJEQWYDARDO-UHFFFAOYSA-N
MW860.62 g/mol
LogP10.95
Rot. Bonds12

About [4-(4-bromophenyl)-2-[3-(4-fluorophenyl)propanoylamino]thiophene-3-carbonyl] 4-(4-bromophenyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylate

[4-(4-bromophenyl)-2-[3-(4-fluorophenyl)propanoylamino]thiophene-3-carbonyl] 4-(4-bromophenyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylate (PubChem CID 91085298) has the molecular formula C40H29Br2FN2O5S2 and a molecular weight of 860.62 g/mol. Its IUPAC name is [4-(4-bromophenyl)-2-[3-(4-fluorophenyl)propanoylamino]thiophene-3-carbonyl] 4-(4-bromophenyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Name[4-(4-bromophenyl)-2-[3-(4-fluorophenyl)propanoylamino]thiophene-3-carbonyl] 4-(4-bromophenyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylate
PubChem CID91085298
Molecular FormulaC40H29Br2FN2O5S2
Molecular Weight860.62 g/mol
Exact Mass857.99
IUPAC Name[4-(4-bromophenyl)-2-[3-(4-fluorophenyl)propanoylamino]thiophene-3-carbonyl] 4-(4-bromophenyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylate
SMILESO=C(CCc1ccccc1)Nc1scc(-c2ccc(Br)cc2)c1C(=O)OC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)CCc1ccc(F)cc1
InChIInChI=1S/C40H29Br2FN2O5S2/c41-28-14-10-26(11-15-28)31-22-51-37(44-33(46)20-8-24-4-2-1-3-5-24)35(31)39(48)50-40(49)36-32(27-12-16-29(42)17-13-27)23-52-38(36)45-34(47)21-9-25-6-18-30(43)19-7-25/h1-7,10-19,22-23H,8-9,20-21H2,(H,44,46)(H,45,47)
InChIKeyQVAZJEQWYDARDO-UHFFFAOYSA-N
XLogP10.95
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.62
LogP ≤ 510.95
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

ethyl 4-(4-fluorophenyl)-2-[3-(4-methylphenyl)propanoylamino]thiophene-3-carboxylate
CID 19220566
methyl 4-(4-fluorophenyl)-2-[3-(4-methoxyphenyl)propanoylamino]thiophene-3-carboxylate
CID 3544782
[4-(4-chlorophenyl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carbonyl] 4-(4-chlorophenyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylate
CID 91389516
4-(4-chlorophenyl)-2-[3-(4-fluorophenyl)propanoylamino]thiophene-3-carboxylic acid
CID 25227060
methyl 4-(4-bromophenyl)-2-[[4-[[4-(4-bromophenyl)-3-methoxycarbonylthiophen-2-yl]amino]-4-oxobutanoyl]amino]thiophene-3-carboxylate
CID 3267433
4-(4-chlorophenyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid
CID 23992898
4-(4-bromophenyl)-2-[(2-chlorophenyl)methoxycarbonylamino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(2-fluorophenyl)methoxycarbonylamino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid
CID 158714017
methyl 4-(4-bromophenyl)-2-[(4-fluorobenzoyl)amino]thiophene-3-carboxylate
CID 3653251
methyl 4-(4-fluorophenyl)-2-(pentanoylamino)thiophene-3-carboxylate
CID 5076598
methyl 4-(4-fluorophenyl)-2-(undecanoylamino)thiophene-3-carboxylate
CID 3309091
4-(4-chlorophenyl)-2-(4-phenylbutanoylamino)thiophene-3-carboxylic acid
CID 58295534
methyl 4-(4-fluorophenyl)-2-(3-methylbutanoylamino)thiophene-3-carboxylate
CID 3617960

Frequently Asked Questions

What is the IUPAC name of [4-(4-bromophenyl)-2-[3-(4-fluorophenyl)propanoylamino]thiophene-3-carbonyl] 4-(4-bromophenyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylate?
The IUPAC name of [4-(4-bromophenyl)-2-[3-(4-fluorophenyl)propanoylamino]thiophene-3-carbonyl] 4-(4-bromophenyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylate (CID 91085298) is [4-(4-bromophenyl)-2-[3-(4-fluorophenyl)propanoylamino]thiophene-3-carbonyl] 4-(4-bromophenyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylate.
What is the SMILES notation for [4-(4-bromophenyl)-2-[3-(4-fluorophenyl)propanoylamino]thiophene-3-carbonyl] 4-(4-bromophenyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylate?
The canonical SMILES for [4-(4-bromophenyl)-2-[3-(4-fluorophenyl)propanoylamino]thiophene-3-carbonyl] 4-(4-bromophenyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylate is O=C(CCc1ccccc1)Nc1scc(-c2ccc(Br)cc2)c1C(=O)OC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)CCc1ccc(F)cc1.
What is the InChIKey of [4-(4-bromophenyl)-2-[3-(4-fluorophenyl)propanoylamino]thiophene-3-carbonyl] 4-(4-bromophenyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylate?
The InChIKey is QVAZJEQWYDARDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H29Br2FN2O5S2/c41-28-14-10-26(11-15-28)31-22-51-37(44-33(46)20-8-24-4-2-1-3-5-24)35(31)39(48)50-40(49)36-32(27-12-16-29(42)17-13-27)23-52-38(36)45-34(47)21-9-25-6-18-30(43)19-7-25/h1-7,10-19,22-23H,8-9,20-21H2,(H,44,46)(H,45,47).
What are the key properties of [4-(4-bromophenyl)-2-[3-(4-fluorophenyl)propanoylamino]thiophene-3-carbonyl] 4-(4-bromophenyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylate?
[4-(4-bromophenyl)-2-[3-(4-fluorophenyl)propanoylamino]thiophene-3-carbonyl] 4-(4-bromophenyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylate has a molecular weight of 860.62 g/mol, XLogP of 10.95, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-bromophenyl)-2-[3-(4-fluorophenyl)propanoylamino]thiophene-3-carbonyl] 4-(4-bromophenyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylate is sourced from PubChem (CID 91085298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).