ethyl 2-amino-5-(azepane-1-carbonyl)-4-methylthiophene-3-carboxylate

C15H22N2O3S — CID 774300

IUPACethyl 2-amino-5-(azepane-1-carbonyl)-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(N)sc(C(=O)N2CCCCCC2)c1C
InChIInChI=1S/C15H22N2O3S/c1-3-20-15(19)11-10(2)12(21-13(11)16)14(18)17-8-6-4-5-7-9-17/h3-9,16H2,1-2H3
InChIKeyJJLSXJUIHYRBOV-UHFFFAOYSA-N
MW310.42 g/mol
LogP2.83
Rot. Bonds3

About ethyl 2-amino-5-(azepane-1-carbonyl)-4-methylthiophene-3-carboxylate

ethyl 2-amino-5-(azepane-1-carbonyl)-4-methylthiophene-3-carboxylate (PubChem CID 774300) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is ethyl 2-amino-5-(azepane-1-carbonyl)-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-5-(azepane-1-carbonyl)-4-methylthiophene-3-carboxylate
PubChem CID774300
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Nameethyl 2-amino-5-(azepane-1-carbonyl)-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(N)sc(C(=O)N2CCCCCC2)c1C
InChIInChI=1S/C15H22N2O3S/c1-3-20-15(19)11-10(2)12(21-13(11)16)14(18)17-8-6-4-5-7-9-17/h3-9,16H2,1-2H3
InChIKeyJJLSXJUIHYRBOV-UHFFFAOYSA-N
XLogP2.83
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.83
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

Ethyl 2-amino-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 602880
6-tert-butyl 3-ethyl 2-amino-4H,5H,6H,7H-thieno(2,3-c)pyridine-3,6-dicarboxylate
CID 2794740
Diethyl 5-acetamido-3-methylthiophene-2,4-dicarboxylate
CID 291812
Thieno(2,3-c)pyridine-3-carboxylic acid, 4,5,6,7-tetrahydro-6-acetyl-6-amino-, ethyl ester
CID 212358
Ethyl 5-amino-4-carbamoyl-3-methylthiophene-2-carboxylate
CID 611221
Ethyl 2-amino-6-methyl-4,5,6,7-tetrahydrothieno(2,3-c)pyridine-3-carboxylate
CID 207319
2-Acetylamino-4-methyl-5-(morpholine-4-carbonyl)-thiophene-3-carboxylic acid methyl ester
CID 829075
Methyl 2-amino-4-methyl-5-(phenethylcarbamoyl)thiophene-3-carboxylate
CID 2231873
Isopropyl 2-amino-5-(aminocarbonyl)-4-methylthiophene-3-carboxylate
CID 602886
Ethyl 3-methyl-4-oxo-4,6,7,8,9,10-hexahydrothieno[2',3':4,5]pyrimido[1,2-a]azepine-2-carboxylate
CID 785253
ethyl 2-[(N-butylglycyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 1657161
Ethyl 3-amino-4-((3-(dimethylamino)-2,2-dimethylpropyl)carbamoyl)-5-methylthiophene-2-carboxylate
CID 1911604

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-5-(azepane-1-carbonyl)-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-amino-5-(azepane-1-carbonyl)-4-methylthiophene-3-carboxylate (CID 774300) is ethyl 2-amino-5-(azepane-1-carbonyl)-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-5-(azepane-1-carbonyl)-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-amino-5-(azepane-1-carbonyl)-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(N)sc(C(=O)N2CCCCCC2)c1C.
What is the InChIKey of ethyl 2-amino-5-(azepane-1-carbonyl)-4-methylthiophene-3-carboxylate?
The InChIKey is JJLSXJUIHYRBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-3-20-15(19)11-10(2)12(21-13(11)16)14(18)17-8-6-4-5-7-9-17/h3-9,16H2,1-2H3.
What are the key properties of ethyl 2-amino-5-(azepane-1-carbonyl)-4-methylthiophene-3-carboxylate?
ethyl 2-amino-5-(azepane-1-carbonyl)-4-methylthiophene-3-carboxylate has a molecular weight of 310.42 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-5-(azepane-1-carbonyl)-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 774300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).