ethyl 3-amino-4-methoxy-5-(4-methylazepan-1-yl)thiophene-2-carboxylate

C15H24N2O3S — CID 103422055

IUPACethyl 3-amino-4-methoxy-5-(4-methylazepan-1-yl)thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N2CCCC(C)CC2)c(OC)c1N
InChIInChI=1S/C15H24N2O3S/c1-4-20-15(18)13-11(16)12(19-3)14(21-13)17-8-5-6-10(2)7-9-17/h10H,4-9,16H2,1-3H3
InChIKeyIYPOOXOMLULGNW-UHFFFAOYSA-N
MW312.44 g/mol
LogP3.14
Rot. Bonds4

About ethyl 3-amino-4-methoxy-5-(4-methylazepan-1-yl)thiophene-2-carboxylate

ethyl 3-amino-4-methoxy-5-(4-methylazepan-1-yl)thiophene-2-carboxylate (PubChem CID 103422055) has the molecular formula C15H24N2O3S and a molecular weight of 312.44 g/mol. Its IUPAC name is ethyl 3-amino-4-methoxy-5-(4-methylazepan-1-yl)thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-4-methoxy-5-(4-methylazepan-1-yl)thiophene-2-carboxylate
PubChem CID103422055
Molecular FormulaC15H24N2O3S
Molecular Weight312.44 g/mol
Exact Mass312.15
IUPAC Nameethyl 3-amino-4-methoxy-5-(4-methylazepan-1-yl)thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N2CCCC(C)CC2)c(OC)c1N
InChIInChI=1S/C15H24N2O3S/c1-4-20-15(18)13-11(16)12(19-3)14(21-13)17-8-5-6-10(2)7-9-17/h10H,4-9,16H2,1-3H3
InChIKeyIYPOOXOMLULGNW-UHFFFAOYSA-N
XLogP3.14
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-amino-4-methoxy-5-[3-(methoxymethyl)pyrrolidin-1-yl]thiophene-2-carboxylate
CID 103422661
ethyl 3-amino-4-cyclopropyl-5-(4-methylpiperidin-1-yl)thiophene-2-carboxylate
CID 103418809
ethyl 3-amino-4-carbamoyl-5-(3-methylpiperidin-1-yl)thiophene-2-carboxylate
CID 103419510
methyl 3-amino-5-[4-(1-hydroxyethyl)piperidin-1-yl]-4-methoxythiophene-2-carboxylate
CID 106840044
ethyl 4-amino-5-carbamoyl-2-(4-methylpiperidin-1-yl)thiophene-3-carboxylate
CID 103418841
methyl 3-amino-5-(3-ethylpyrrolidin-1-yl)-4-methoxythiophene-2-carboxylate
CID 103506141
ethyl 3-amino-4-cyano-5-piperidin-1-ylthiophene-2-carboxylate
CID 14579843
3-amino-4-methoxy-N-methyl-5-pyrrolidin-1-ylthiophene-2-carboxamide
CID 103418885
3-amino-5-(azepan-1-yl)-N-cyclopropyl-4-methoxythiophene-2-carboxamide
CID 103419611
3-amino-5-(4-aminopiperidin-1-yl)-N-ethyl-4-methoxythiophene-2-carboxamide
CID 103525626
3-amino-4-cyano-N-ethyl-5-(4-methylazepan-1-yl)thiophene-2-carboxamide
CID 103422052
1-[3-amino-5-(4-ethylpiperidin-1-yl)-4-methoxythiophen-2-yl]propan-1-one
CID 103418027

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4-methoxy-5-(4-methylazepan-1-yl)thiophene-2-carboxylate?
The IUPAC name of ethyl 3-amino-4-methoxy-5-(4-methylazepan-1-yl)thiophene-2-carboxylate (CID 103422055) is ethyl 3-amino-4-methoxy-5-(4-methylazepan-1-yl)thiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-amino-4-methoxy-5-(4-methylazepan-1-yl)thiophene-2-carboxylate?
The canonical SMILES for ethyl 3-amino-4-methoxy-5-(4-methylazepan-1-yl)thiophene-2-carboxylate is CCOC(=O)c1sc(N2CCCC(C)CC2)c(OC)c1N.
What is the InChIKey of ethyl 3-amino-4-methoxy-5-(4-methylazepan-1-yl)thiophene-2-carboxylate?
The InChIKey is IYPOOXOMLULGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3S/c1-4-20-15(18)13-11(16)12(19-3)14(21-13)17-8-5-6-10(2)7-9-17/h10H,4-9,16H2,1-3H3.
What are the key properties of ethyl 3-amino-4-methoxy-5-(4-methylazepan-1-yl)thiophene-2-carboxylate?
ethyl 3-amino-4-methoxy-5-(4-methylazepan-1-yl)thiophene-2-carboxylate has a molecular weight of 312.44 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-4-methoxy-5-(4-methylazepan-1-yl)thiophene-2-carboxylate is sourced from PubChem (CID 103422055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).