methyl 3-amino-4-methoxy-5-(oxan-2-ylmethylamino)thiophene-2-carboxylate

C13H20N2O4S — CID 103508709

IUPACmethyl 3-amino-4-methoxy-5-(oxan-2-ylmethylamino)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(NCC2CCCCO2)c(OC)c1N
InChIInChI=1S/C13H20N2O4S/c1-17-10-9(14)11(13(16)18-2)20-12(10)15-7-8-5-3-4-6-19-8/h8,15H,3-7,14H2,1-2H3
InChIKeyIZQQSEHZVAXPNM-UHFFFAOYSA-N
MW300.38 g/mol
LogP2.11
Rot. Bonds5

About methyl 3-amino-4-methoxy-5-(oxan-2-ylmethylamino)thiophene-2-carboxylate

methyl 3-amino-4-methoxy-5-(oxan-2-ylmethylamino)thiophene-2-carboxylate (PubChem CID 103508709) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is methyl 3-amino-4-methoxy-5-(oxan-2-ylmethylamino)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-methoxy-5-(oxan-2-ylmethylamino)thiophene-2-carboxylate
PubChem CID103508709
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Namemethyl 3-amino-4-methoxy-5-(oxan-2-ylmethylamino)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(NCC2CCCCO2)c(OC)c1N
InChIInChI=1S/C13H20N2O4S/c1-17-10-9(14)11(13(16)18-2)20-12(10)15-7-8-5-3-4-6-19-8/h8,15H,3-7,14H2,1-2H3
InChIKeyIZQQSEHZVAXPNM-UHFFFAOYSA-N
XLogP2.11
TPSA82.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-amino-4-methoxy-5-(oxan-2-ylmethylamino)thiophene-2-carboxamide
CID 103508706
3-amino-4-methoxy-N,N-dimethyl-5-(oxan-2-ylmethylamino)thiophene-2-carboxamide
CID 103508693
3-amino-4-methoxy-N,N-dimethyl-5-(oxolan-2-ylmethylamino)thiophene-2-carboxamide
CID 103426510
methyl 3-amino-4-methylsulfanyl-5-(oxan-2-ylmethylamino)thiophene-2-carboxylate
CID 103508680
ethyl 3-amino-5-(cyclopropylmethylamino)-4-methoxythiophene-2-carboxylate
CID 103424571
5-acetyl-4-amino-2-(oxolan-2-ylmethylamino)thiophene-3-carbonitrile
CID 103426505
3-amino-N,N-dimethyl-4-methylsulfanyl-5-(oxan-2-ylmethylamino)thiophene-2-carboxamide
CID 103508653
methyl 2-(oxan-2-ylmethylamino)-1,3-thiazole-5-carboxylate
CID 80571068
methyl 4-amino-5-[[(2S)-oxetan-2-yl]methylamino]thiophene-2-carboxylate
CID 164544883
methyl 3-amino-4-methoxy-5-(2-methoxyethylamino)thiophene-2-carboxylate
CID 103423455
5-methoxy-3-N-(oxan-2-ylmethyl)benzene-1,3-diamine
CID 80739281
1-[3-amino-5-[(1-ethylpyrrolidin-3-yl)methylamino]-4-methoxythiophen-2-yl]ethanone
CID 103430824

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-methoxy-5-(oxan-2-ylmethylamino)thiophene-2-carboxylate?
The IUPAC name of methyl 3-amino-4-methoxy-5-(oxan-2-ylmethylamino)thiophene-2-carboxylate (CID 103508709) is methyl 3-amino-4-methoxy-5-(oxan-2-ylmethylamino)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-methoxy-5-(oxan-2-ylmethylamino)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-methoxy-5-(oxan-2-ylmethylamino)thiophene-2-carboxylate is COC(=O)c1sc(NCC2CCCCO2)c(OC)c1N.
What is the InChIKey of methyl 3-amino-4-methoxy-5-(oxan-2-ylmethylamino)thiophene-2-carboxylate?
The InChIKey is IZQQSEHZVAXPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-17-10-9(14)11(13(16)18-2)20-12(10)15-7-8-5-3-4-6-19-8/h8,15H,3-7,14H2,1-2H3.
What are the key properties of methyl 3-amino-4-methoxy-5-(oxan-2-ylmethylamino)thiophene-2-carboxylate?
methyl 3-amino-4-methoxy-5-(oxan-2-ylmethylamino)thiophene-2-carboxylate has a molecular weight of 300.38 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-methoxy-5-(oxan-2-ylmethylamino)thiophene-2-carboxylate is sourced from PubChem (CID 103508709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).