methyl 4-(4-chlorophenyl)-2-[(4-propoxybenzoyl)amino]thiophene-3-carboxylate

C22H20ClNO4S — CID 2165996

IUPACmethyl 4-(4-chlorophenyl)-2-[(4-propoxybenzoyl)amino]thiophene-3-carboxylate
SMILESCCCOc1ccc(C(=O)Nc2scc(-c3ccc(Cl)cc3)c2C(=O)OC)cc1
InChIInChI=1S/C22H20ClNO4S/c1-3-12-28-17-10-6-15(7-11-17)20(25)24-21-19(22(26)27-2)18(13-29-21)14-4-8-16(23)9-5-14/h4-11,13H,3,12H2,1-2H3,(H,24,25)
InChIKeyAIFRXBXTFDICRP-UHFFFAOYSA-N
MW429.93 g/mol
LogP5.90
Rot. Bonds7

About methyl 4-(4-chlorophenyl)-2-[(4-propoxybenzoyl)amino]thiophene-3-carboxylate

methyl 4-(4-chlorophenyl)-2-[(4-propoxybenzoyl)amino]thiophene-3-carboxylate (PubChem CID 2165996) has the molecular formula C22H20ClNO4S and a molecular weight of 429.93 g/mol. Its IUPAC name is methyl 4-(4-chlorophenyl)-2-[(4-propoxybenzoyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-chlorophenyl)-2-[(4-propoxybenzoyl)amino]thiophene-3-carboxylate
PubChem CID2165996
Molecular FormulaC22H20ClNO4S
Molecular Weight429.93 g/mol
Exact Mass429.08
IUPAC Namemethyl 4-(4-chlorophenyl)-2-[(4-propoxybenzoyl)amino]thiophene-3-carboxylate
SMILESCCCOc1ccc(C(=O)Nc2scc(-c3ccc(Cl)cc3)c2C(=O)OC)cc1
InChIInChI=1S/C22H20ClNO4S/c1-3-12-28-17-10-6-15(7-11-17)20(25)24-21-19(22(26)27-2)18(13-29-21)14-4-8-16(23)9-5-14/h4-11,13H,3,12H2,1-2H3,(H,24,25)
InChIKeyAIFRXBXTFDICRP-UHFFFAOYSA-N
XLogP5.90
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.93
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-chlorophenyl)-2-[(4-propoxybenzoyl)amino]thiophene-3-carboxylate?
The IUPAC name of methyl 4-(4-chlorophenyl)-2-[(4-propoxybenzoyl)amino]thiophene-3-carboxylate (CID 2165996) is methyl 4-(4-chlorophenyl)-2-[(4-propoxybenzoyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-(4-chlorophenyl)-2-[(4-propoxybenzoyl)amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 4-(4-chlorophenyl)-2-[(4-propoxybenzoyl)amino]thiophene-3-carboxylate is CCCOc1ccc(C(=O)Nc2scc(-c3ccc(Cl)cc3)c2C(=O)OC)cc1.
What is the InChIKey of methyl 4-(4-chlorophenyl)-2-[(4-propoxybenzoyl)amino]thiophene-3-carboxylate?
The InChIKey is AIFRXBXTFDICRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClNO4S/c1-3-12-28-17-10-6-15(7-11-17)20(25)24-21-19(22(26)27-2)18(13-29-21)14-4-8-16(23)9-5-14/h4-11,13H,3,12H2,1-2H3,(H,24,25).
What are the key properties of methyl 4-(4-chlorophenyl)-2-[(4-propoxybenzoyl)amino]thiophene-3-carboxylate?
methyl 4-(4-chlorophenyl)-2-[(4-propoxybenzoyl)amino]thiophene-3-carboxylate has a molecular weight of 429.93 g/mol, XLogP of 5.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-chlorophenyl)-2-[(4-propoxybenzoyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 2165996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).