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

C43H36Cl3FN2O7S2 — CID 160879325

IUPAC5-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
SMILESCC(C)(C)c1sc(NC(=O)CCc2cccc(F)c2)c(C(=O)O)c1-c1ccc(Cl)cc1.O=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)OCc1ccccc1Cl
InChIInChI=1S/C24H23ClFNO3S.C19H13Cl2NO4S/c1-24(2,3)21-19(15-8-10-16(25)11-9-15)20(23(29)30)22(31-21)27-18(28)12-7-14-5-4-6-17(26)13-14;20-13-7-5-11(6-8-13)14-10-27-17(16(14)18(23)24)22-19(25)26-9-12-3-1-2-4-15(12)21/h4-6,8-11,13H,7,12H2,1-3H3,(H,27,28)(H,29,30);1-8,10H,9H2,(H,22,25)(H,23,24)
InChIKeySMVCYUSVFFEKSF-UHFFFAOYSA-N
MW882.26 g/mol
LogP12.94
Rot. Bonds11

About 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

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 (PubChem CID 160879325) has the molecular formula C43H36Cl3FN2O7S2 and a molecular weight of 882.26 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID160879325
Molecular FormulaC43H36Cl3FN2O7S2
Molecular Weight882.26 g/mol
Exact Mass880.10
IUPAC Name5-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
SMILESCC(C)(C)c1sc(NC(=O)CCc2cccc(F)c2)c(C(=O)O)c1-c1ccc(Cl)cc1.O=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)OCc1ccccc1Cl
InChIInChI=1S/C24H23ClFNO3S.C19H13Cl2NO4S/c1-24(2,3)21-19(15-8-10-16(25)11-9-15)20(23(29)30)22(31-21)27-18(28)12-7-14-5-4-6-17(26)13-14;20-13-7-5-11(6-8-13)14-10-27-17(16(14)18(23)24)22-19(25)26-9-12-3-1-2-4-15(12)21/h4-6,8-11,13H,7,12H2,1-3H3,(H,27,28)(H,29,30);1-8,10H,9H2,(H,22,25)(H,23,24)
InChIKeySMVCYUSVFFEKSF-UHFFFAOYSA-N
XLogP12.94
TPSA142.03 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.26
LogP ≤ 512.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

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
4-(4-chlorophenyl)-2-[(2-chlorophenyl)methoxycarbonylamino]thiophene-3-carboxylic acid
CID 59536083
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-chlorophenyl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carbonyl] 4-(4-chlorophenyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylate
CID 91389516
4-(4-chlorophenyl)-2-(4-phenylbutanoylamino)thiophene-3-carboxylic acid
CID 58295534
4-(4-chlorophenyl)-2-[[(2S)-3-(2-chlorophenyl)-2-fluoropropanoyl]amino]thiophene-3-carboxylic acid
CID 58295629
4-(4-chlorophenyl)-2-(2-phenylethylcarbamoylamino)thiophene-3-carboxylic acid
CID 67224626
ethyl 2-[3-(3-chlorophenyl)propanoylamino]-4-(4-ethoxyphenyl)thiophene-3-carboxylate
CID 2072800
[4-(4-bromophenyl)-2-[3-(4-fluorophenyl)propanoylamino]thiophene-3-carbonyl] 4-(4-bromophenyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylate
CID 91085298
tert-butyl 4-(4-chlorophenyl)-2-[[3-(2-chlorophenyl)-2-fluoropropanoyl]amino]thiophene-3-carboxylate
CID 58417689
N-(4-chlorophenyl)-3-(3-fluorophenyl)propanamide
CID 41483845

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1sc(NC(=O)CCc2cccc(F)c2)c(C(=O)O)c1-c1ccc(Cl)cc1.O=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)OCc1ccccc1Cl.
What is the InChIKey of 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?
The InChIKey is SMVCYUSVFFEKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFNO3S.C19H13Cl2NO4S/c1-24(2,3)21-19(15-8-10-16(25)11-9-15)20(23(29)30)22(31-21)27-18(28)12-7-14-5-4-6-17(26)13-14;20-13-7-5-11(6-8-13)14-10-27-17(16(14)18(23)24)22-19(25)26-9-12-3-1-2-4-15(12)21/h4-6,8-11,13H,7,12H2,1-3H3,(H,27,28)(H,29,30);1-8,10H,9H2,(H,22,25)(H,23,24).
What are the key properties of 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?
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 has a molecular weight of 882.26 g/mol, XLogP of 12.94, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160879325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).