methyl 2-amino-4-methyl-5-(2-phenylethylcarbamoyl)thiophene-3-carboxylate

C16H18N2O3S — CID 2231873

IUPACmethyl 2-amino-4-methyl-5-(2-phenylethylcarbamoyl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(N)sc(C(=O)NCCc2ccccc2)c1C
InChIInChI=1S/C16H18N2O3S/c1-10-12(16(20)21-2)14(17)22-13(10)15(19)18-9-8-11-6-4-3-5-7-11/h3-7H,8-9,17H2,1-2H3,(H,18,19)
InChIKeyWFIGJNXQOHINPE-UHFFFAOYSA-N
MW318.40 g/mol
LogP2.40
Rot. Bonds5

About methyl 2-amino-4-methyl-5-(2-phenylethylcarbamoyl)thiophene-3-carboxylate

methyl 2-amino-4-methyl-5-(2-phenylethylcarbamoyl)thiophene-3-carboxylate (PubChem CID 2231873) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is methyl 2-amino-4-methyl-5-(2-phenylethylcarbamoyl)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-4-methyl-5-(2-phenylethylcarbamoyl)thiophene-3-carboxylate
PubChem CID2231873
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Namemethyl 2-amino-4-methyl-5-(2-phenylethylcarbamoyl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(N)sc(C(=O)NCCc2ccccc2)c1C
InChIInChI=1S/C16H18N2O3S/c1-10-12(16(20)21-2)14(17)22-13(10)15(19)18-9-8-11-6-4-3-5-7-11/h3-7H,8-9,17H2,1-2H3,(H,18,19)
InChIKeyWFIGJNXQOHINPE-UHFFFAOYSA-N
XLogP2.40
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.40
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

Tinoridine
CID 5480
Ethyl 2-amino-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 698230
Tinoridine Hydrochloride
CID 134896
Ethyl 2-amino-6-(2-phenylethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate
CID 207316
Methyl 2-benzamido-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 841141
methyl 2-(acetylamino)-4-methyl-5-(N-phenylcarbamoyl)thiophene-3-carboxylate
CID 846267
diethyl 2-[(phenylacetyl)amino]-4,7-dihydrothieno[2,3-c]pyridine-3,6(5H)-dicarboxylate
CID 1047282
Ethyl 5-(aminocarbonyl)-4-methyl-2-{[phenyl(phenylthio)acetyl]amino}-3-thiophenecarboxylate
CID 2933309
Isopropyl 5-[(diethylamino)carbonyl]-4-methyl-2-{[phenyl(phenylsulfanyl)acetyl]amino}-3-thiophenecarboxylate
CID 3318459
Ethyl 2-amino-5-(1-azepanylcarbonyl)-4-methyl-3-thiophenecarboxylate
CID 774300
Methyl 5-carbamoyl-4-methyl-2-(2-phenylbutanoylamino)thiophene-3-carboxylate
CID 2971587
Ethyl 2-amino-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 671084

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-methyl-5-(2-phenylethylcarbamoyl)thiophene-3-carboxylate?
The IUPAC name of methyl 2-amino-4-methyl-5-(2-phenylethylcarbamoyl)thiophene-3-carboxylate (CID 2231873) is methyl 2-amino-4-methyl-5-(2-phenylethylcarbamoyl)thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-amino-4-methyl-5-(2-phenylethylcarbamoyl)thiophene-3-carboxylate?
The canonical SMILES for methyl 2-amino-4-methyl-5-(2-phenylethylcarbamoyl)thiophene-3-carboxylate is COC(=O)c1c(N)sc(C(=O)NCCc2ccccc2)c1C.
What is the InChIKey of methyl 2-amino-4-methyl-5-(2-phenylethylcarbamoyl)thiophene-3-carboxylate?
The InChIKey is WFIGJNXQOHINPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-10-12(16(20)21-2)14(17)22-13(10)15(19)18-9-8-11-6-4-3-5-7-11/h3-7H,8-9,17H2,1-2H3,(H,18,19).
What are the key properties of methyl 2-amino-4-methyl-5-(2-phenylethylcarbamoyl)thiophene-3-carboxylate?
methyl 2-amino-4-methyl-5-(2-phenylethylcarbamoyl)thiophene-3-carboxylate has a molecular weight of 318.40 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-methyl-5-(2-phenylethylcarbamoyl)thiophene-3-carboxylate is sourced from PubChem (CID 2231873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).