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

C16H18N2O3S — CID 808900

IUPACmethyl 2-amino-5-[(2,5-dimethylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(N)sc(C(=O)Nc2cc(C)ccc2C)c1C
InChIInChI=1S/C16H18N2O3S/c1-8-5-6-9(2)11(7-8)18-15(19)13-10(3)12(14(17)22-13)16(20)21-4/h5-7H,17H2,1-4H3,(H,18,19)
InChIKeyGUDRDIUKVMJAHG-UHFFFAOYSA-N
MW318.40 g/mol
LogP3.29
Rot. Bonds3

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

methyl 2-amino-5-[(2,5-dimethylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate (PubChem CID 808900) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is methyl 2-amino-5-[(2,5-dimethylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-5-[(2,5-dimethylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
PubChem CID808900
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Namemethyl 2-amino-5-[(2,5-dimethylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(N)sc(C(=O)Nc2cc(C)ccc2C)c1C
InChIInChI=1S/C16H18N2O3S/c1-8-5-6-9(2)11(7-8)18-15(19)13-10(3)12(14(17)22-13)16(20)21-4/h5-7H,17H2,1-4H3,(H,18,19)
InChIKeyGUDRDIUKVMJAHG-UHFFFAOYSA-N
XLogP3.29
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 53.29
H-Bond Donors ≤ 52
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-(2,4-dimethylphenyl)acetyl]-4-methylthiophene-3-carboxylate
CID 167488992
propan-2-yl 2-amino-4-methyl-5-[(2-methylphenyl)carbamoyl]thiophene-3-carboxylate
CID 3680511
methyl 5-[(2,4-dimethylphenyl)carbamoyl]-4-methyl-2-(2-methylpropanoylamino)thiophene-3-carboxylate
CID 1131520
N-(2,5-dimethylphenyl)-2,6-dimethoxybenzamide
CID 2842934
methyl 5-[(2,4-dimethylphenyl)carbamoyl]-4-methyl-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate
CID 3135418
methyl 2-amino-4-methyl-5-(pyridin-3-ylcarbamoyl)thiophene-3-carboxylate
CID 167489018
methyl 2-amino-4-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]thiophene-3-carboxylate
CID 1129095
4-amino-N-(2,5-dimethylphenyl)-2-(methylamino)-1,3-thiazole-5-carboxamide
CID 116668356
5-amino-3-methyl-2-N-(2-methylphenyl)-4-N-phenylthiophene-2,4-dicarboxamide
CID 162787157
N-(2,5-dimethylphenyl)-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxamide
CID 33217310
N-(2,5-dimethylphenyl)-2,4,5-trimethoxybenzamide
CID 2596685

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-[(2,5-dimethylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-amino-5-[(2,5-dimethylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate (CID 808900) is methyl 2-amino-5-[(2,5-dimethylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-amino-5-[(2,5-dimethylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-amino-5-[(2,5-dimethylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate is COC(=O)c1c(N)sc(C(=O)Nc2cc(C)ccc2C)c1C.
What is the InChIKey of methyl 2-amino-5-[(2,5-dimethylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate?
The InChIKey is GUDRDIUKVMJAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-8-5-6-9(2)11(7-8)18-15(19)13-10(3)12(14(17)22-13)16(20)21-4/h5-7H,17H2,1-4H3,(H,18,19).
What are the key properties of methyl 2-amino-5-[(2,5-dimethylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate?
methyl 2-amino-5-[(2,5-dimethylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate has a molecular weight of 318.40 g/mol, XLogP of 3.29, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-[(2,5-dimethylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 808900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).