tert-butyl N-[(2-chloro-4,4-dideuterio-5,7-dihydrothieno[2,3-c]pyran-7-yl)methyl]carbamate

C13H18ClNO3S — CID 166519264

IUPACtert-butyl N-[(2-chloro-4,4-dideuterio-5,7-dihydrothieno[2,3-c]pyran-7-yl)methyl]carbamate
SMILES[2H]C1([2H])COC(CNC(=O)OC(C)(C)C)c2sc(Cl)cc21
InChIInChI=1S/C13H18ClNO3S/c1-13(2,3)18-12(16)15-7-9-11-8(4-5-17-9)6-10(14)19-11/h6,9H,4-5,7H2,1-3H3,(H,15,16)/i4D2
InChIKeyLGUARXHDVWXJAV-APZFVMQVSA-N
MW305.82 g/mol
LogP3.54
Rot. Bonds2

About tert-butyl N-[(2-chloro-4,4-dideuterio-5,7-dihydrothieno[2,3-c]pyran-7-yl)methyl]carbamate

tert-butyl N-[(2-chloro-4,4-dideuterio-5,7-dihydrothieno[2,3-c]pyran-7-yl)methyl]carbamate (PubChem CID 166519264) has the molecular formula C13H18ClNO3S and a molecular weight of 305.82 g/mol. Its IUPAC name is tert-butyl N-[(2-chloro-4,4-dideuterio-5,7-dihydrothieno[2,3-c]pyran-7-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-chloro-4,4-dideuterio-5,7-dihydrothieno[2,3-c]pyran-7-yl)methyl]carbamate
PubChem CID166519264
Molecular FormulaC13H18ClNO3S
Molecular Weight305.82 g/mol
Exact Mass305.08
IUPAC Nametert-butyl N-[(2-chloro-4,4-dideuterio-5,7-dihydrothieno[2,3-c]pyran-7-yl)methyl]carbamate
SMILES[2H]C1([2H])COC(CNC(=O)OC(C)(C)C)c2sc(Cl)cc21
InChIInChI=1S/C13H18ClNO3S/c1-13(2,3)18-12(16)15-7-9-11-8(4-5-17-9)6-10(14)19-11/h6,9H,4-5,7H2,1-3H3,(H,15,16)/i4D2
InChIKeyLGUARXHDVWXJAV-APZFVMQVSA-N
XLogP3.54
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.82
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(2-chloro-4,4-dideuterio-5,7-dihydrothieno[2,3-c]pyran-7-yl)methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-chloro-4,4-dideuterio-5,7-dihydrothieno[2,3-c]pyran-7-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(2-chloro-4,4-dideuterio-5,7-dihydrothieno[2,3-c]pyran-7-yl)methyl]carbamate (CID 166519264) is tert-butyl N-[(2-chloro-4,4-dideuterio-5,7-dihydrothieno[2,3-c]pyran-7-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2-chloro-4,4-dideuterio-5,7-dihydrothieno[2,3-c]pyran-7-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(2-chloro-4,4-dideuterio-5,7-dihydrothieno[2,3-c]pyran-7-yl)methyl]carbamate is [2H]C1([2H])COC(CNC(=O)OC(C)(C)C)c2sc(Cl)cc21.
What is the InChIKey of tert-butyl N-[(2-chloro-4,4-dideuterio-5,7-dihydrothieno[2,3-c]pyran-7-yl)methyl]carbamate?
The InChIKey is LGUARXHDVWXJAV-APZFVMQVSA-N. The full InChI is InChI=1S/C13H18ClNO3S/c1-13(2,3)18-12(16)15-7-9-11-8(4-5-17-9)6-10(14)19-11/h6,9H,4-5,7H2,1-3H3,(H,15,16)/i4D2.
What are the key properties of tert-butyl N-[(2-chloro-4,4-dideuterio-5,7-dihydrothieno[2,3-c]pyran-7-yl)methyl]carbamate?
tert-butyl N-[(2-chloro-4,4-dideuterio-5,7-dihydrothieno[2,3-c]pyran-7-yl)methyl]carbamate has a molecular weight of 305.82 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-chloro-4,4-dideuterio-5,7-dihydrothieno[2,3-c]pyran-7-yl)methyl]carbamate is sourced from PubChem (CID 166519264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).