2-O-[[2-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-5-yl]methyl] 1-O-methyl oxalate

C16H21NO7S — CID 86759953

IUPAC2-O-[[2-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-5-yl]methyl] 1-O-methyl oxalate
SMILESCOC(=O)C(=O)OCC1Cc2c(sc(N)c2C(=O)OC(C)(C)C)CO1
InChIInChI=1S/C16H21NO7S/c1-16(2,3)24-13(18)11-9-5-8(6-23-15(20)14(19)21-4)22-7-10(9)25-12(11)17/h8H,5-7,17H2,1-4H3
InChIKeyZMMYVQXXCCYFJM-UHFFFAOYSA-N
MW371.41 g/mol
LogP1.44
Rot. Bonds3

About 2-O-[[2-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-5-yl]methyl] 1-O-methyl oxalate

2-O-[[2-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-5-yl]methyl] 1-O-methyl oxalate (PubChem CID 86759953) has the molecular formula C16H21NO7S and a molecular weight of 371.41 g/mol. Its IUPAC name is 2-O-[[2-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-5-yl]methyl] 1-O-methyl oxalate.

Molecular Properties

Compound Name2-O-[[2-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-5-yl]methyl] 1-O-methyl oxalate
PubChem CID86759953
Molecular FormulaC16H21NO7S
Molecular Weight371.41 g/mol
Exact Mass371.10
IUPAC Name2-O-[[2-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-5-yl]methyl] 1-O-methyl oxalate
SMILESCOC(=O)C(=O)OCC1Cc2c(sc(N)c2C(=O)OC(C)(C)C)CO1
InChIInChI=1S/C16H21NO7S/c1-16(2,3)24-13(18)11-9-5-8(6-23-15(20)14(19)21-4)22-7-10(9)25-12(11)17/h8H,5-7,17H2,1-4H3
InChIKeyZMMYVQXXCCYFJM-UHFFFAOYSA-N
XLogP1.44
TPSA114.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 2-O-[[2-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-5-yl]methyl] 1-O-methyl oxalate with MolForge

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Related Compounds

tert-butyl 2-amino-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 70427663
3-O-tert-butyl 6-O-ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3,6-dicarboxylate
CID 59373721
ethyl 2-amino-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate
CID 2888693
ethyl (5S)-2-amino-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 167682090
dimethyl 2-amino-5,6-dihydro-4H-cyclopenta[b]thiophene-3,5-dicarboxylate
CID 163298796
5-O-tert-butyl 3-O-methyl 2-amino-4,6-dihydrothieno[2,3-c]pyrrole-3,5-dicarboxylate
CID 122504383
tert-butyl 2-amino-4,5-dimethylthiophene-3-carboxylate
CID 10680818
tert-butyl 2-amino-7-[(4-hydroxy-2-oxo-1,3-thiazol-3-yl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate
CID 91269089
2-amino-5-[(5,6-dichloro-1,3-dioxoisoindol-2-yl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid
CID 22313854
propyl 2-amino-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate
CID 68909741
methyl 2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2756506
tert-butyl 2-[(2-methoxyacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate
CID 167900659

Frequently Asked Questions

What is the IUPAC name of 2-O-[[2-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-5-yl]methyl] 1-O-methyl oxalate?
The IUPAC name of 2-O-[[2-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-5-yl]methyl] 1-O-methyl oxalate (CID 86759953) is 2-O-[[2-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-5-yl]methyl] 1-O-methyl oxalate.
What is the SMILES notation for 2-O-[[2-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-5-yl]methyl] 1-O-methyl oxalate?
The canonical SMILES for 2-O-[[2-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-5-yl]methyl] 1-O-methyl oxalate is COC(=O)C(=O)OCC1Cc2c(sc(N)c2C(=O)OC(C)(C)C)CO1.
What is the InChIKey of 2-O-[[2-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-5-yl]methyl] 1-O-methyl oxalate?
The InChIKey is ZMMYVQXXCCYFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO7S/c1-16(2,3)24-13(18)11-9-5-8(6-23-15(20)14(19)21-4)22-7-10(9)25-12(11)17/h8H,5-7,17H2,1-4H3.
What are the key properties of 2-O-[[2-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-5-yl]methyl] 1-O-methyl oxalate?
2-O-[[2-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-5-yl]methyl] 1-O-methyl oxalate has a molecular weight of 371.41 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[[2-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-5-yl]methyl] 1-O-methyl oxalate is sourced from PubChem (CID 86759953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).