methyl 2-amino-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate

C11H15NO3S — CID 974814

IUPACmethyl 2-amino-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate
SMILESCOC(=O)c1c(N)sc2c1CC(C)(C)OC2
InChIInChI=1S/C11H15NO3S/c1-11(2)4-6-7(5-15-11)16-9(12)8(6)10(13)14-3/h4-5,12H2,1-3H3
InChIKeySVGGVCOTTKLQGH-UHFFFAOYSA-N
MW241.31 g/mol
LogP1.97
Rot. Bonds1

About methyl 2-amino-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate

methyl 2-amino-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate (PubChem CID 974814) has the molecular formula C11H15NO3S and a molecular weight of 241.31 g/mol. Its IUPAC name is methyl 2-amino-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate
PubChem CID974814
Molecular FormulaC11H15NO3S
Molecular Weight241.31 g/mol
Exact Mass241.08
IUPAC Namemethyl 2-amino-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate
SMILESCOC(=O)c1c(N)sc2c1CC(C)(C)OC2
InChIInChI=1S/C11H15NO3S/c1-11(2)4-6-7(5-15-11)16-9(12)8(6)10(13)14-3/h4-5,12H2,1-3H3
InChIKeySVGGVCOTTKLQGH-UHFFFAOYSA-N
XLogP1.97
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate?
The IUPAC name of methyl 2-amino-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate (CID 974814) is methyl 2-amino-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate.
What is the SMILES notation for methyl 2-amino-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate?
The canonical SMILES for methyl 2-amino-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate is COC(=O)c1c(N)sc2c1CC(C)(C)OC2.
What is the InChIKey of methyl 2-amino-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate?
The InChIKey is SVGGVCOTTKLQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3S/c1-11(2)4-6-7(5-15-11)16-9(12)8(6)10(13)14-3/h4-5,12H2,1-3H3.
What are the key properties of methyl 2-amino-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate?
methyl 2-amino-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate has a molecular weight of 241.31 g/mol, XLogP of 1.97, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate is sourced from PubChem (CID 974814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).