ethyl 2-amino-4-(4-butan-2-ylphenyl)-5-methylthiophene-3-carboxylate

C18H23NO2S — CID 3562935

IUPACethyl 2-amino-4-(4-butan-2-ylphenyl)-5-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(N)sc(C)c1-c1ccc(C(C)CC)cc1
InChIInChI=1S/C18H23NO2S/c1-5-11(3)13-7-9-14(10-8-13)15-12(4)22-17(19)16(15)18(20)21-6-2/h7-11H,5-6,19H2,1-4H3
InChIKeyMZWXJZGZXVWMSB-UHFFFAOYSA-N
MW317.45 g/mol
LogP5.00
Rot. Bonds5

About ethyl 2-amino-4-(4-butan-2-ylphenyl)-5-methylthiophene-3-carboxylate

ethyl 2-amino-4-(4-butan-2-ylphenyl)-5-methylthiophene-3-carboxylate (PubChem CID 3562935) has the molecular formula C18H23NO2S and a molecular weight of 317.45 g/mol. Its IUPAC name is ethyl 2-amino-4-(4-butan-2-ylphenyl)-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-4-(4-butan-2-ylphenyl)-5-methylthiophene-3-carboxylate
PubChem CID3562935
Molecular FormulaC18H23NO2S
Molecular Weight317.45 g/mol
Exact Mass317.14
IUPAC Nameethyl 2-amino-4-(4-butan-2-ylphenyl)-5-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(N)sc(C)c1-c1ccc(C(C)CC)cc1
InChIInChI=1S/C18H23NO2S/c1-5-11(3)13-7-9-14(10-8-13)15-12(4)22-17(19)16(15)18(20)21-6-2/h7-11H,5-6,19H2,1-4H3
InChIKeyMZWXJZGZXVWMSB-UHFFFAOYSA-N
XLogP5.00
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.45
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-4-[4-[(2R)-butan-2-yl]phenyl]-5-methylthiophene-3-carboxylate
CID 903836
propan-2-yl 2-amino-4-(4-butan-2-ylphenyl)-5-methylthiophene-3-carboxylate
CID 25218940
ethyl 2-amino-5-methyl-4-(4-propylphenyl)thiophene-3-carboxylate
CID 5180789
ethyl 2-amino-4-(4-methoxy-3-methylphenyl)-5-methylthiophene-3-carboxylate
CID 82028154
ethyl 2-amino-4-(4-chloro-3-methylphenyl)-5-methylthiophene-3-carboxylate
CID 39079141
ethyl 2-amino-4,5-bis(4-chlorophenyl)thiophene-3-carboxylate
CID 141288217
ethyl 2-amino-4-(4-chlorophenyl)-5-ethylthiophene-3-carboxylate
CID 39079161
ethyl 2-amino-5-[[5-amino-3-(4-chlorophenyl)-4-ethoxycarbonylthiophen-2-yl]methyl]-4-(4-chlorophenyl)thiophene-3-carboxylate
CID 167938602
ethyl 2,6-di(butan-2-yl)benzoate
CID 166060027
ethyl 2-amino-5-butan-2-ylbenzoate
CID 60836112
2-amino-5-methyl-4-(4-propoxyphenyl)thiophene-3-carboxylic acid
CID 39079267
ethyl 2-amino-4-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-5-methylthiophene-3-carboxylate
CID 39079152

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-(4-butan-2-ylphenyl)-5-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-amino-4-(4-butan-2-ylphenyl)-5-methylthiophene-3-carboxylate (CID 3562935) is ethyl 2-amino-4-(4-butan-2-ylphenyl)-5-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-4-(4-butan-2-ylphenyl)-5-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-amino-4-(4-butan-2-ylphenyl)-5-methylthiophene-3-carboxylate is CCOC(=O)c1c(N)sc(C)c1-c1ccc(C(C)CC)cc1.
What is the InChIKey of ethyl 2-amino-4-(4-butan-2-ylphenyl)-5-methylthiophene-3-carboxylate?
The InChIKey is MZWXJZGZXVWMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2S/c1-5-11(3)13-7-9-14(10-8-13)15-12(4)22-17(19)16(15)18(20)21-6-2/h7-11H,5-6,19H2,1-4H3.
What are the key properties of ethyl 2-amino-4-(4-butan-2-ylphenyl)-5-methylthiophene-3-carboxylate?
ethyl 2-amino-4-(4-butan-2-ylphenyl)-5-methylthiophene-3-carboxylate has a molecular weight of 317.45 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-(4-butan-2-ylphenyl)-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 3562935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).