methyl 2-amino-5-[(S)-hydroxy(methoxy)methyl]-4-methylthiophene-3-carboxylate

C9H13NO4S — CID 847856

IUPACmethyl 2-amino-5-[(S)-hydroxy(methoxy)methyl]-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(N)sc([C@@H](O)OC)c1C
InChIInChI=1S/C9H13NO4S/c1-4-5(8(11)13-2)7(10)15-6(4)9(12)14-3/h9,12H,10H2,1-3H3/t9-/m0/s1
InChIKeySXRRVBAHUXYWON-VIFPVBQESA-N
MW231.27 g/mol
LogP1.06
Rot. Bonds3

About methyl 2-amino-5-[(S)-hydroxy(methoxy)methyl]-4-methylthiophene-3-carboxylate

methyl 2-amino-5-[(S)-hydroxy(methoxy)methyl]-4-methylthiophene-3-carboxylate (PubChem CID 847856) has the molecular formula C9H13NO4S and a molecular weight of 231.27 g/mol. Its IUPAC name is methyl 2-amino-5-[(S)-hydroxy(methoxy)methyl]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-5-[(S)-hydroxy(methoxy)methyl]-4-methylthiophene-3-carboxylate
PubChem CID847856
Molecular FormulaC9H13NO4S
Molecular Weight231.27 g/mol
Exact Mass231.06
IUPAC Namemethyl 2-amino-5-[(S)-hydroxy(methoxy)methyl]-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(N)sc([C@@H](O)OC)c1C
InChIInChI=1S/C9H13NO4S/c1-4-5(8(11)13-2)7(10)15-6(4)9(12)14-3/h9,12H,10H2,1-3H3/t9-/m0/s1
InChIKeySXRRVBAHUXYWON-VIFPVBQESA-N
XLogP1.06
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.27
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 2-amino-4-methyl-5-(2-methylpropyl)thiophene-3-carboxylate
CID 146013023
methyl 2-amino-4-methyl-5-nitrothiophene-3-carboxylate
CID 3461040
methyl 2-amino-5-butyl-4-methylthiophene-3-carboxylate
CID 45097998
2-O-methyl 4-O-(2-methylpropyl) 5-amino-3-methylthiophene-2,4-dicarboxylate
CID 82056752
methyl 4-acetyl-5-amino-3-methylthiophene-2-carboxylate
CID 65354883
methyl 2-amino-5-hexyl-4-methylthiophene-3-carboxylate
CID 29006766
methyl 2-amino-5-[(2,4-dimethylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 694717
methyl 5-amino-4-(dimethylcarbamoyl)-3-methylthiophene-2-carboxylate
CID 64899109
methyl 2-amino-5-[2-(2,4-dimethylphenyl)acetyl]-4-methylthiophene-3-carboxylate
CID 167488992
methyl 2-amino-5-propan-2-yl-4-thiophen-2-ylthiophene-3-carboxylate
CID 82028184
methyl 2-amino-5-[(2,5-dimethylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 808900
methyl 2-amino-4-methyl-1-benzothiophene-3-carboxylate
CID 130154146

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-[(S)-hydroxy(methoxy)methyl]-4-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-amino-5-[(S)-hydroxy(methoxy)methyl]-4-methylthiophene-3-carboxylate (CID 847856) is methyl 2-amino-5-[(S)-hydroxy(methoxy)methyl]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-amino-5-[(S)-hydroxy(methoxy)methyl]-4-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-amino-5-[(S)-hydroxy(methoxy)methyl]-4-methylthiophene-3-carboxylate is COC(=O)c1c(N)sc([C@@H](O)OC)c1C.
What is the InChIKey of methyl 2-amino-5-[(S)-hydroxy(methoxy)methyl]-4-methylthiophene-3-carboxylate?
The InChIKey is SXRRVBAHUXYWON-VIFPVBQESA-N. The full InChI is InChI=1S/C9H13NO4S/c1-4-5(8(11)13-2)7(10)15-6(4)9(12)14-3/h9,12H,10H2,1-3H3/t9-/m0/s1.
What are the key properties of methyl 2-amino-5-[(S)-hydroxy(methoxy)methyl]-4-methylthiophene-3-carboxylate?
methyl 2-amino-5-[(S)-hydroxy(methoxy)methyl]-4-methylthiophene-3-carboxylate has a molecular weight of 231.27 g/mol, XLogP of 1.06, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-[(S)-hydroxy(methoxy)methyl]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 847856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).