methyl 3-amino-5-(4-hydroxy-4-methylazepan-1-yl)-4-methylsulfanylthiophene-2-carboxylate

C14H22N2O3S2 — CID 107409250

IUPACmethyl 3-amino-5-(4-hydroxy-4-methylazepan-1-yl)-4-methylsulfanylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(N2CCCC(C)(O)CC2)c(SC)c1N
InChIInChI=1S/C14H22N2O3S2/c1-14(18)5-4-7-16(8-6-14)12-10(20-3)9(15)11(21-12)13(17)19-2/h18H,4-8,15H2,1-3H3
InChIKeyADBMTKDIEYMYRN-UHFFFAOYSA-N
MW330.48 g/mol
LogP2.58
Rot. Bonds3

About methyl 3-amino-5-(4-hydroxy-4-methylazepan-1-yl)-4-methylsulfanylthiophene-2-carboxylate

methyl 3-amino-5-(4-hydroxy-4-methylazepan-1-yl)-4-methylsulfanylthiophene-2-carboxylate (PubChem CID 107409250) has the molecular formula C14H22N2O3S2 and a molecular weight of 330.48 g/mol. Its IUPAC name is methyl 3-amino-5-(4-hydroxy-4-methylazepan-1-yl)-4-methylsulfanylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-5-(4-hydroxy-4-methylazepan-1-yl)-4-methylsulfanylthiophene-2-carboxylate
PubChem CID107409250
Molecular FormulaC14H22N2O3S2
Molecular Weight330.48 g/mol
Exact Mass330.11
IUPAC Namemethyl 3-amino-5-(4-hydroxy-4-methylazepan-1-yl)-4-methylsulfanylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(N2CCCC(C)(O)CC2)c(SC)c1N
InChIInChI=1S/C14H22N2O3S2/c1-14(18)5-4-7-16(8-6-14)12-10(20-3)9(15)11(21-12)13(17)19-2/h18H,4-8,15H2,1-3H3
InChIKeyADBMTKDIEYMYRN-UHFFFAOYSA-N
XLogP2.58
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.48
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-amino-5-(4-hydroxy-4-methylpiperidin-1-yl)-4-methylsulfanylthiophene-2-carboxylate
CID 103505518
1-[3-amino-5-(3-hydroxy-3-methylpiperidin-1-yl)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one
CID 103506558
3-amino-N-ethyl-5-(3-hydroxy-3-methylpiperidin-1-yl)-4-methylsulfanylthiophene-2-carboxamide
CID 103506559
methyl 3-amino-5-(3-methoxypiperidin-1-yl)-4-methylsulfanylthiophene-2-carboxylate
CID 103507572
methyl 3-amino-5-(3,4-dimethylpyrrolidin-1-yl)-4-methylsulfanylthiophene-2-carboxylate
CID 103506728
3-amino-N-ethyl-5-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-methylsulfanylthiophene-2-carboxamide
CID 103417310
methyl 3-amino-5-(3,4-dimethylpiperidin-1-yl)-4-methylsulfanylthiophene-2-carboxylate
CID 103507217
methyl 3-amino-4-methylsulfanyl-5-(3,4,5-trimethylpiperazin-1-yl)thiophene-2-carboxylate
CID 103507274
1-[3-amino-5-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-methylsulfanylthiophen-2-yl]ethanone
CID 107460391
ethyl 3-amino-4-methylsulfanyl-5-(1,4-oxazepan-4-yl)thiophene-2-carboxylate
CID 103421776
3-amino-N-cyclopropyl-5-(3,3-dimethylpyrrolidin-1-yl)-4-methylsulfanylthiophene-2-carboxamide
CID 103505566
3-amino-5-(azepan-1-yl)-N-cyclopropyl-4-methylsulfanylthiophene-2-carboxamide
CID 103419637

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-(4-hydroxy-4-methylazepan-1-yl)-4-methylsulfanylthiophene-2-carboxylate?
The IUPAC name of methyl 3-amino-5-(4-hydroxy-4-methylazepan-1-yl)-4-methylsulfanylthiophene-2-carboxylate (CID 107409250) is methyl 3-amino-5-(4-hydroxy-4-methylazepan-1-yl)-4-methylsulfanylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-5-(4-hydroxy-4-methylazepan-1-yl)-4-methylsulfanylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-amino-5-(4-hydroxy-4-methylazepan-1-yl)-4-methylsulfanylthiophene-2-carboxylate is COC(=O)c1sc(N2CCCC(C)(O)CC2)c(SC)c1N.
What is the InChIKey of methyl 3-amino-5-(4-hydroxy-4-methylazepan-1-yl)-4-methylsulfanylthiophene-2-carboxylate?
The InChIKey is ADBMTKDIEYMYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S2/c1-14(18)5-4-7-16(8-6-14)12-10(20-3)9(15)11(21-12)13(17)19-2/h18H,4-8,15H2,1-3H3.
What are the key properties of methyl 3-amino-5-(4-hydroxy-4-methylazepan-1-yl)-4-methylsulfanylthiophene-2-carboxylate?
methyl 3-amino-5-(4-hydroxy-4-methylazepan-1-yl)-4-methylsulfanylthiophene-2-carboxylate has a molecular weight of 330.48 g/mol, XLogP of 2.58, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-(4-hydroxy-4-methylazepan-1-yl)-4-methylsulfanylthiophene-2-carboxylate is sourced from PubChem (CID 107409250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).