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

C16H20N2O5S2 — CID 91269089

IUPACtert-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
SMILESCC(C)(C)OC(=O)c1c(N)sc2c1CCOC2Cn1c(O)csc1=O
InChIInChI=1S/C16H20N2O5S2/c1-16(2,3)23-14(20)11-8-4-5-22-9(12(8)25-13(11)17)6-18-10(19)7-24-15(18)21/h7,9,19H,4-6,17H2,1-3H3
InChIKeyXNOHDESCZULLST-UHFFFAOYSA-N
MW384.48 g/mol
LogP2.53
Rot. Bonds3

About 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

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 (PubChem CID 91269089) has the molecular formula C16H20N2O5S2 and a molecular weight of 384.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID91269089
Molecular FormulaC16H20N2O5S2
Molecular Weight384.48 g/mol
Exact Mass384.08
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)c1c(N)sc2c1CCOC2Cn1c(O)csc1=O
InChIInChI=1S/C16H20N2O5S2/c1-16(2,3)23-14(20)11-8-4-5-22-9(12(8)25-13(11)17)6-18-10(19)7-24-15(18)21/h7,9,19H,4-6,17H2,1-3H3
InChIKeyXNOHDESCZULLST-UHFFFAOYSA-N
XLogP2.53
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)c1c(N)sc2c1CCOC2Cn1c(O)csc1=O.
What is the InChIKey of 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?
The InChIKey is XNOHDESCZULLST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5S2/c1-16(2,3)23-14(20)11-8-4-5-22-9(12(8)25-13(11)17)6-18-10(19)7-24-15(18)21/h7,9,19H,4-6,17H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 384.48 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91269089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).