methyl 2-amino-5-[2-(2,4-dimethylphenyl)acetyl]-4-methylthiophene-3-carboxylate

C17H19NO3S — CID 167488992

IUPACmethyl 2-amino-5-[2-(2,4-dimethylphenyl)acetyl]-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(N)sc(C(=O)Cc2ccc(C)cc2C)c1C
InChIInChI=1S/C17H19NO3S/c1-9-5-6-12(10(2)7-9)8-13(19)15-11(3)14(16(18)22-15)17(20)21-4/h5-7H,8,18H2,1-4H3
InChIKeyDBQMWZMBYGKQKM-UHFFFAOYSA-N
MW317.41 g/mol
LogP3.47
Rot. Bonds4

About methyl 2-amino-5-[2-(2,4-dimethylphenyl)acetyl]-4-methylthiophene-3-carboxylate

methyl 2-amino-5-[2-(2,4-dimethylphenyl)acetyl]-4-methylthiophene-3-carboxylate (PubChem CID 167488992) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is methyl 2-amino-5-[2-(2,4-dimethylphenyl)acetyl]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-5-[2-(2,4-dimethylphenyl)acetyl]-4-methylthiophene-3-carboxylate
PubChem CID167488992
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC Namemethyl 2-amino-5-[2-(2,4-dimethylphenyl)acetyl]-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(N)sc(C(=O)Cc2ccc(C)cc2C)c1C
InChIInChI=1S/C17H19NO3S/c1-9-5-6-12(10(2)7-9)8-13(19)15-11(3)14(16(18)22-15)17(20)21-4/h5-7H,8,18H2,1-4H3
InChIKeyDBQMWZMBYGKQKM-UHFFFAOYSA-N
XLogP3.47
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}

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Related Compounds

methyl 2-amino-5-[(2,4-dimethylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 694717
methyl 2-amino-5-[(2,5-dimethylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 808900
dimethyl 5-[[2-(2,4-dimethylphenyl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 44918850
ethyl 5-[[2-(2,4-dimethylphenyl)acetyl]amino]-4-(methoxycarbonylcarbamoyl)-3-methylthiophene-2-carboxylate
CID 41099798
methyl 4-acetyl-5-amino-3-methylthiophene-2-carboxylate
CID 65354883
methyl 5-[(2,4-dimethylphenyl)carbamoyl]-4-methyl-2-(2-methylpropanoylamino)thiophene-3-carboxylate
CID 1131520
methyl 2-[[2-(2,4-dimethylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7596939
2-O-methyl 4-O-(2-methylpropyl) 5-amino-3-methylthiophene-2,4-dicarboxylate
CID 82056752
methyl 2-amino-4-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]thiophene-3-carboxylate
CID 1129095
methyl 2-amino-5-[(S)-hydroxy(methoxy)methyl]-4-methylthiophene-3-carboxylate
CID 847856
methyl 5-amino-4-(dimethylcarbamoyl)-3-methylthiophene-2-carboxylate
CID 64899109
methyl 2-amino-4-methyl-5-(pyridin-3-ylcarbamoyl)thiophene-3-carboxylate
CID 167489018

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-[2-(2,4-dimethylphenyl)acetyl]-4-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-amino-5-[2-(2,4-dimethylphenyl)acetyl]-4-methylthiophene-3-carboxylate (CID 167488992) is methyl 2-amino-5-[2-(2,4-dimethylphenyl)acetyl]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-amino-5-[2-(2,4-dimethylphenyl)acetyl]-4-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-amino-5-[2-(2,4-dimethylphenyl)acetyl]-4-methylthiophene-3-carboxylate is COC(=O)c1c(N)sc(C(=O)Cc2ccc(C)cc2C)c1C.
What is the InChIKey of methyl 2-amino-5-[2-(2,4-dimethylphenyl)acetyl]-4-methylthiophene-3-carboxylate?
The InChIKey is DBQMWZMBYGKQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S/c1-9-5-6-12(10(2)7-9)8-13(19)15-11(3)14(16(18)22-15)17(20)21-4/h5-7H,8,18H2,1-4H3.
What are the key properties of methyl 2-amino-5-[2-(2,4-dimethylphenyl)acetyl]-4-methylthiophene-3-carboxylate?
methyl 2-amino-5-[2-(2,4-dimethylphenyl)acetyl]-4-methylthiophene-3-carboxylate has a molecular weight of 317.41 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-[2-(2,4-dimethylphenyl)acetyl]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 167488992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).