4-(2,4-dichlorophenyl)-2-[[4-(2-methylpropoxy)benzoyl]amino]thiophene-3-carboxamide

C22H20Cl2N2O3S — CID 2168891

IUPAC4-(2,4-dichlorophenyl)-2-[[4-(2-methylpropoxy)benzoyl]amino]thiophene-3-carboxamide
SMILESCC(C)COc1ccc(C(=O)Nc2scc(-c3ccc(Cl)cc3Cl)c2C(N)=O)cc1
InChIInChI=1S/C22H20Cl2N2O3S/c1-12(2)10-29-15-6-3-13(4-7-15)21(28)26-22-19(20(25)27)17(11-30-22)16-8-5-14(23)9-18(16)24/h3-9,11-12H,10H2,1-2H3,(H2,25,27)(H,26,28)
InChIKeyLHFVEQSJXVVIBI-UHFFFAOYSA-N
MW463.39 g/mol
LogP6.11
Rot. Bonds7

About 4-(2,4-dichlorophenyl)-2-[[4-(2-methylpropoxy)benzoyl]amino]thiophene-3-carboxamide

4-(2,4-dichlorophenyl)-2-[[4-(2-methylpropoxy)benzoyl]amino]thiophene-3-carboxamide (PubChem CID 2168891) has the molecular formula C22H20Cl2N2O3S and a molecular weight of 463.39 g/mol. Its IUPAC name is 4-(2,4-dichlorophenyl)-2-[[4-(2-methylpropoxy)benzoyl]amino]thiophene-3-carboxamide.

Molecular Properties

Compound Name4-(2,4-dichlorophenyl)-2-[[4-(2-methylpropoxy)benzoyl]amino]thiophene-3-carboxamide
PubChem CID2168891
Molecular FormulaC22H20Cl2N2O3S
Molecular Weight463.39 g/mol
Exact Mass462.06
IUPAC Name4-(2,4-dichlorophenyl)-2-[[4-(2-methylpropoxy)benzoyl]amino]thiophene-3-carboxamide
SMILESCC(C)COc1ccc(C(=O)Nc2scc(-c3ccc(Cl)cc3Cl)c2C(N)=O)cc1
InChIInChI=1S/C22H20Cl2N2O3S/c1-12(2)10-29-15-6-3-13(4-7-15)21(28)26-22-19(20(25)27)17(11-30-22)16-8-5-14(23)9-18(16)24/h3-9,11-12H,10H2,1-2H3,(H2,25,27)(H,26,28)
InChIKeyLHFVEQSJXVVIBI-UHFFFAOYSA-N
XLogP6.11
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.39
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenyl)-2-[[4-(2-methylpropoxy)benzoyl]amino]thiophene-3-carboxamide?
The IUPAC name of 4-(2,4-dichlorophenyl)-2-[[4-(2-methylpropoxy)benzoyl]amino]thiophene-3-carboxamide (CID 2168891) is 4-(2,4-dichlorophenyl)-2-[[4-(2-methylpropoxy)benzoyl]amino]thiophene-3-carboxamide.
What is the SMILES notation for 4-(2,4-dichlorophenyl)-2-[[4-(2-methylpropoxy)benzoyl]amino]thiophene-3-carboxamide?
The canonical SMILES for 4-(2,4-dichlorophenyl)-2-[[4-(2-methylpropoxy)benzoyl]amino]thiophene-3-carboxamide is CC(C)COc1ccc(C(=O)Nc2scc(-c3ccc(Cl)cc3Cl)c2C(N)=O)cc1.
What is the InChIKey of 4-(2,4-dichlorophenyl)-2-[[4-(2-methylpropoxy)benzoyl]amino]thiophene-3-carboxamide?
The InChIKey is LHFVEQSJXVVIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N2O3S/c1-12(2)10-29-15-6-3-13(4-7-15)21(28)26-22-19(20(25)27)17(11-30-22)16-8-5-14(23)9-18(16)24/h3-9,11-12H,10H2,1-2H3,(H2,25,27)(H,26,28).
What are the key properties of 4-(2,4-dichlorophenyl)-2-[[4-(2-methylpropoxy)benzoyl]amino]thiophene-3-carboxamide?
4-(2,4-dichlorophenyl)-2-[[4-(2-methylpropoxy)benzoyl]amino]thiophene-3-carboxamide has a molecular weight of 463.39 g/mol, XLogP of 6.11, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorophenyl)-2-[[4-(2-methylpropoxy)benzoyl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 2168891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).