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

C21H18ClNO3S — CID 4556443

IUPACmethyl 2-[[2-(4-chlorophenyl)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C21H18ClNO3S/c1-13-3-7-15(8-4-13)17-12-27-20(19(17)21(25)26-2)23-18(24)11-14-5-9-16(22)10-6-14/h3-10,12H,11H2,1-2H3,(H,23,24)
InChIKeySHMNBPHIFXTYEF-UHFFFAOYSA-N
MW399.90 g/mol
LogP5.34
Rot. Bonds5

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

methyl 2-[[2-(4-chlorophenyl)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate (PubChem CID 4556443) has the molecular formula C21H18ClNO3S and a molecular weight of 399.90 g/mol. Its IUPAC name is methyl 2-[[2-(4-chlorophenyl)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(4-chlorophenyl)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
PubChem CID4556443
Molecular FormulaC21H18ClNO3S
Molecular Weight399.90 g/mol
Exact Mass399.07
IUPAC Namemethyl 2-[[2-(4-chlorophenyl)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C21H18ClNO3S/c1-13-3-7-15(8-4-13)17-12-27-20(19(17)21(25)26-2)23-18(24)11-14-5-9-16(22)10-6-14/h3-10,12H,11H2,1-2H3,(H,23,24)
InChIKeySHMNBPHIFXTYEF-UHFFFAOYSA-N
XLogP5.34
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.90
LogP ≤ 55.34
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-[(4-chlorobenzoyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylate
CID 2241779
methyl 4-(4-chlorophenyl)-2-[4-(4-ethylphenoxy)butanoylamino]thiophene-3-carboxylate
CID 2241912
ethyl 4-(4-chlorophenyl)-2-(propanoylamino)thiophene-3-carboxylate
CID 725127
ethyl 4-(4-chlorophenyl)-2-[(2-methoxyacetyl)amino]thiophene-3-carboxylate
CID 1088948
methyl 4-(4-chlorophenyl)-2-(2-ethylbutanoylamino)thiophene-3-carboxylate
CID 4284490
methyl 2-[(5-chloro-2-methoxybenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 1222700
methyl 2-(butanoylamino)-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 19199669
methyl 4-(4-chlorophenyl)-2-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]thiophene-3-carboxylate
CID 108807715
methyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 3456734
methyl 4-(4-methoxyphenyl)-2-[[2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 22194951
methyl 2-[[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 22195906
methyl 4-(4-ethylphenyl)-2-(pentanoylamino)thiophene-3-carboxylate
CID 19199677

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(4-chlorophenyl)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-(4-chlorophenyl)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate (CID 4556443) is methyl 2-[[2-(4-chlorophenyl)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-(4-chlorophenyl)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-(4-chlorophenyl)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate is COC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of methyl 2-[[2-(4-chlorophenyl)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
The InChIKey is SHMNBPHIFXTYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO3S/c1-13-3-7-15(8-4-13)17-12-27-20(19(17)21(25)26-2)23-18(24)11-14-5-9-16(22)10-6-14/h3-10,12H,11H2,1-2H3,(H,23,24).
What are the key properties of methyl 2-[[2-(4-chlorophenyl)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
methyl 2-[[2-(4-chlorophenyl)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate has a molecular weight of 399.90 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(4-chlorophenyl)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 4556443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).