ethyl 2-amino-4-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-5-methylthiophene-3-carboxylate

C18H20N2O4S — CID 39079152

IUPACethyl 2-amino-4-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-5-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(N)sc(C)c1-c1ccc2c(c1)N(CC)C(=O)CO2
InChIInChI=1S/C18H20N2O4S/c1-4-20-12-8-11(6-7-13(12)24-9-14(20)21)15-10(3)25-17(19)16(15)18(22)23-5-2/h6-8H,4-5,9,19H2,1-3H3
InChIKeyOEIMCMIDZRTRIO-UHFFFAOYSA-N
MW360.44 g/mol
LogP3.23
Rot. Bonds4

About ethyl 2-amino-4-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-5-methylthiophene-3-carboxylate

ethyl 2-amino-4-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-5-methylthiophene-3-carboxylate (PubChem CID 39079152) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is ethyl 2-amino-4-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-4-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-5-methylthiophene-3-carboxylate
PubChem CID39079152
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC Nameethyl 2-amino-4-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-5-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(N)sc(C)c1-c1ccc2c(c1)N(CC)C(=O)CO2
InChIInChI=1S/C18H20N2O4S/c1-4-20-12-8-11(6-7-13(12)24-9-14(20)21)15-10(3)25-17(19)16(15)18(22)23-5-2/h6-8H,4-5,9,19H2,1-3H3
InChIKeyOEIMCMIDZRTRIO-UHFFFAOYSA-N
XLogP3.23
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
4-ethyl-6-hydroxy-1,4-benzoxazin-3-one
CID 82063398
N-[4-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-5-methyl-1,3-thiazol-2-yl]-3,4,5-trimethoxybenzamide
CID 20995460
N-[4-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-5-methyl-1,3-thiazol-2-yl]-3-(4-methylphenyl)propanamide
CID 21009026
N-[4-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-5-methyl-1,3-thiazol-2-yl]pentanamide
CID 20997449
3-ethyl-6-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)imidazo[2,1-b][1,3]thiazole-2-carboxylic acid
CID 82035737
ethyl 2-amino-4-(4-butan-2-ylphenyl)-5-methylthiophene-3-carboxylate
CID 3562935
4-bromo-N-[4-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-5-methyl-1,3-thiazol-2-yl]benzamide
CID 21001945
4-ethyl-6-fluoro-1,4-benzoxazin-3-one
CID 59525216
ethyl 2-[[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1284908
ethyl 4-(3,4-dimethoxyphenyl)-5-methyl-2-pyrrol-1-ylthiophene-3-carboxylate
CID 23876181

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-5-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-amino-4-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-5-methylthiophene-3-carboxylate (CID 39079152) is ethyl 2-amino-4-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-5-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-4-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-5-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-amino-4-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-5-methylthiophene-3-carboxylate is CCOC(=O)c1c(N)sc(C)c1-c1ccc2c(c1)N(CC)C(=O)CO2.
What is the InChIKey of ethyl 2-amino-4-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-5-methylthiophene-3-carboxylate?
The InChIKey is OEIMCMIDZRTRIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S/c1-4-20-12-8-11(6-7-13(12)24-9-14(20)21)15-10(3)25-17(19)16(15)18(22)23-5-2/h6-8H,4-5,9,19H2,1-3H3.
What are the key properties of ethyl 2-amino-4-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-5-methylthiophene-3-carboxylate?
ethyl 2-amino-4-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-5-methylthiophene-3-carboxylate has a molecular weight of 360.44 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 39079152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).