methyl 3-amino-5-(azepan-1-yl)-4-carbamoylthiophene-2-carboxylate

C13H19N3O3S — CID 103419607

IUPACmethyl 3-amino-5-(azepan-1-yl)-4-carbamoylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(N2CCCCCC2)c(C(N)=O)c1N
InChIInChI=1S/C13H19N3O3S/c1-19-13(18)10-9(14)8(11(15)17)12(20-10)16-6-4-2-3-5-7-16/h2-7,14H2,1H3,(H2,15,17)
InChIKeyUUPODWWQLGKLQN-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.60
Rot. Bonds3

About methyl 3-amino-5-(azepan-1-yl)-4-carbamoylthiophene-2-carboxylate

methyl 3-amino-5-(azepan-1-yl)-4-carbamoylthiophene-2-carboxylate (PubChem CID 103419607) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is methyl 3-amino-5-(azepan-1-yl)-4-carbamoylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-5-(azepan-1-yl)-4-carbamoylthiophene-2-carboxylate
PubChem CID103419607
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Namemethyl 3-amino-5-(azepan-1-yl)-4-carbamoylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(N2CCCCCC2)c(C(N)=O)c1N
InChIInChI=1S/C13H19N3O3S/c1-19-13(18)10-9(14)8(11(15)17)12(20-10)16-6-4-2-3-5-7-16/h2-7,14H2,1H3,(H2,15,17)
InChIKeyUUPODWWQLGKLQN-UHFFFAOYSA-N
XLogP1.60
TPSA98.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-amino-4-carbamoyl-5-morpholin-4-ylthiophene-2-carboxylate
CID 103419080
5-acetyl-4-amino-2-piperidin-1-ylthiophene-3-carboxamide
CID 103419870
methyl 3-amino-4-carbamoyl-5-[3-(hydroxymethyl)piperidin-1-yl]thiophene-2-carboxylate
CID 103418259
methyl 3-amino-5-(3-aminopyrrolidin-1-yl)-4-carbamoylthiophene-2-carboxylate
CID 103525742
methyl 4-amino-5-carbamoyl-2-thiomorpholin-4-ylthiophene-3-carboxylate
CID 103418422
methyl 4-amino-5-carbamoyl-2-(4-methylpiperazin-1-yl)thiophene-3-carboxylate
CID 103419338
methyl 4-amino-5-carbamoyl-2-(4,4-dimethylpiperidin-1-yl)thiophene-3-carboxylate
CID 103421714
methyl 4-amino-2-(4-aminopiperidin-1-yl)-5-carbamoylthiophene-3-carboxylate
CID 103525672
methyl 3-amino-4-(methylcarbamoyl)-5-morpholin-4-ylthiophene-2-carboxylate
CID 103419039
4-O-ethyl 2-O-methyl 3-amino-5-thiomorpholin-4-ylthiophene-2,4-dicarboxylate
CID 103418425
3-amino-2-N-methyl-5-thiomorpholin-4-ylthiophene-2,4-dicarboxamide
CID 103418473
ethyl 3-amino-4-carbamoyl-5-(3-methylpiperidin-1-yl)thiophene-2-carboxylate
CID 103419510

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-(azepan-1-yl)-4-carbamoylthiophene-2-carboxylate?
The IUPAC name of methyl 3-amino-5-(azepan-1-yl)-4-carbamoylthiophene-2-carboxylate (CID 103419607) is methyl 3-amino-5-(azepan-1-yl)-4-carbamoylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-5-(azepan-1-yl)-4-carbamoylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-amino-5-(azepan-1-yl)-4-carbamoylthiophene-2-carboxylate is COC(=O)c1sc(N2CCCCCC2)c(C(N)=O)c1N.
What is the InChIKey of methyl 3-amino-5-(azepan-1-yl)-4-carbamoylthiophene-2-carboxylate?
The InChIKey is UUPODWWQLGKLQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-19-13(18)10-9(14)8(11(15)17)12(20-10)16-6-4-2-3-5-7-16/h2-7,14H2,1H3,(H2,15,17).
What are the key properties of methyl 3-amino-5-(azepan-1-yl)-4-carbamoylthiophene-2-carboxylate?
methyl 3-amino-5-(azepan-1-yl)-4-carbamoylthiophene-2-carboxylate has a molecular weight of 297.38 g/mol, XLogP of 1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-(azepan-1-yl)-4-carbamoylthiophene-2-carboxylate is sourced from PubChem (CID 103419607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).