methyl 2-[(4-tert-butylbenzoyl)amino]-4-(3-chlorophenyl)-5-methylthiophene-3-carboxylate

C24H24ClNO3S — CID 19211053

IUPACmethyl 2-[(4-tert-butylbenzoyl)amino]-4-(3-chlorophenyl)-5-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccc(C(C)(C)C)cc2)sc(C)c1-c1cccc(Cl)c1
InChIInChI=1S/C24H24ClNO3S/c1-14-19(16-7-6-8-18(25)13-16)20(23(28)29-5)22(30-14)26-21(27)15-9-11-17(12-10-15)24(2,3)4/h6-13H,1-5H3,(H,26,27)
InChIKeyAPVTYBBFEDIMPI-UHFFFAOYSA-N
MW441.98 g/mol
LogP6.71
Rot. Bonds4

About methyl 2-[(4-tert-butylbenzoyl)amino]-4-(3-chlorophenyl)-5-methylthiophene-3-carboxylate

methyl 2-[(4-tert-butylbenzoyl)amino]-4-(3-chlorophenyl)-5-methylthiophene-3-carboxylate (PubChem CID 19211053) has the molecular formula C24H24ClNO3S and a molecular weight of 441.98 g/mol. Its IUPAC name is methyl 2-[(4-tert-butylbenzoyl)amino]-4-(3-chlorophenyl)-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-tert-butylbenzoyl)amino]-4-(3-chlorophenyl)-5-methylthiophene-3-carboxylate
PubChem CID19211053
Molecular FormulaC24H24ClNO3S
Molecular Weight441.98 g/mol
Exact Mass441.12
IUPAC Namemethyl 2-[(4-tert-butylbenzoyl)amino]-4-(3-chlorophenyl)-5-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccc(C(C)(C)C)cc2)sc(C)c1-c1cccc(Cl)c1
InChIInChI=1S/C24H24ClNO3S/c1-14-19(16-7-6-8-18(25)13-16)20(23(28)29-5)22(30-14)26-21(27)15-9-11-17(12-10-15)24(2,3)4/h6-13H,1-5H3,(H,26,27)
InChIKeyAPVTYBBFEDIMPI-UHFFFAOYSA-N
XLogP6.71
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.98
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[3-(4-tert-butylphenyl)propanoylamino]-4-(3-chlorophenyl)-5-methylthiophene-3-carboxylate
CID 19229365
methyl 4-(3-chlorophenyl)-5-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 19211648
methyl 4-(3-chlorophenyl)-2-(2-ethylbutanoylamino)-5-methylthiophene-3-carboxylate
CID 35569955
methyl 4-(3-chlorophenyl)-2-[(2-methoxyacetyl)amino]-5-methylthiophene-3-carboxylate
CID 19226428
methyl 4-(3-chlorophenyl)-5-methyl-2-(naphthalene-1-carbonylamino)thiophene-3-carboxylate
CID 19220320
methyl 4-(3-chlorophenyl)-2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate
CID 19220077
5-[[4-(3-chlorophenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]amino]-5-oxopentanoic acid
CID 3512503
methyl 4-(3-chlorophenyl)-5-methyl-2-(oxolane-2-carbonylamino)thiophene-3-carboxylate
CID 45154361
methyl 4-(3-chlorophenyl)-5-methyl-2-(3-phenylpropanoylamino)thiophene-3-carboxylate
CID 19210507
methyl 4-(3-chlorophenyl)-5-methyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
CID 19212358
methyl 4-(3-chlorophenyl)-5-methyl-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
CID 19211787
methyl 4-(3-chlorophenyl)-2-[[2-(3-methoxyphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylate
CID 19220181

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-tert-butylbenzoyl)amino]-4-(3-chlorophenyl)-5-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[(4-tert-butylbenzoyl)amino]-4-(3-chlorophenyl)-5-methylthiophene-3-carboxylate (CID 19211053) is methyl 2-[(4-tert-butylbenzoyl)amino]-4-(3-chlorophenyl)-5-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(4-tert-butylbenzoyl)amino]-4-(3-chlorophenyl)-5-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(4-tert-butylbenzoyl)amino]-4-(3-chlorophenyl)-5-methylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2ccc(C(C)(C)C)cc2)sc(C)c1-c1cccc(Cl)c1.
What is the InChIKey of methyl 2-[(4-tert-butylbenzoyl)amino]-4-(3-chlorophenyl)-5-methylthiophene-3-carboxylate?
The InChIKey is APVTYBBFEDIMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClNO3S/c1-14-19(16-7-6-8-18(25)13-16)20(23(28)29-5)22(30-14)26-21(27)15-9-11-17(12-10-15)24(2,3)4/h6-13H,1-5H3,(H,26,27).
What are the key properties of methyl 2-[(4-tert-butylbenzoyl)amino]-4-(3-chlorophenyl)-5-methylthiophene-3-carboxylate?
methyl 2-[(4-tert-butylbenzoyl)amino]-4-(3-chlorophenyl)-5-methylthiophene-3-carboxylate has a molecular weight of 441.98 g/mol, XLogP of 6.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-tert-butylbenzoyl)amino]-4-(3-chlorophenyl)-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 19211053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).