tert-butyl N-(2-cyclopropyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-6-yl)carbamate

C18H22N2O4S — CID 146284282

IUPACtert-butyl N-(2-cyclopropyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-6-yl)carbamate
SMILESCC(C)(C)OC(=O)NC1CCc2sc3nc(C4CC4)oc(=O)c3c2C1
InChIInChI=1S/C18H22N2O4S/c1-18(2,3)24-17(22)19-10-6-7-12-11(8-10)13-15(25-12)20-14(9-4-5-9)23-16(13)21/h9-10H,4-8H2,1-3H3,(H,19,22)
InChIKeyXXKGVUUMLJQROT-UHFFFAOYSA-N
MW362.45 g/mol
LogP3.51
Rot. Bonds2

About tert-butyl N-(2-cyclopropyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-6-yl)carbamate

tert-butyl N-(2-cyclopropyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-6-yl)carbamate (PubChem CID 146284282) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is tert-butyl N-(2-cyclopropyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-6-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-cyclopropyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-6-yl)carbamate
PubChem CID146284282
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Nametert-butyl N-(2-cyclopropyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-6-yl)carbamate
SMILESCC(C)(C)OC(=O)NC1CCc2sc3nc(C4CC4)oc(=O)c3c2C1
InChIInChI=1S/C18H22N2O4S/c1-18(2,3)24-17(22)19-10-6-7-12-11(8-10)13-15(25-12)20-14(9-4-5-9)23-16(13)21/h9-10H,4-8H2,1-3H3,(H,19,22)
InChIKeyXXKGVUUMLJQROT-UHFFFAOYSA-N
XLogP3.51
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-cyclopropyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-6-yl)carbamate?
The IUPAC name of tert-butyl N-(2-cyclopropyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-6-yl)carbamate (CID 146284282) is tert-butyl N-(2-cyclopropyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-6-yl)carbamate.
What is the SMILES notation for tert-butyl N-(2-cyclopropyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-6-yl)carbamate?
The canonical SMILES for tert-butyl N-(2-cyclopropyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-6-yl)carbamate is CC(C)(C)OC(=O)NC1CCc2sc3nc(C4CC4)oc(=O)c3c2C1.
What is the InChIKey of tert-butyl N-(2-cyclopropyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-6-yl)carbamate?
The InChIKey is XXKGVUUMLJQROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-18(2,3)24-17(22)19-10-6-7-12-11(8-10)13-15(25-12)20-14(9-4-5-9)23-16(13)21/h9-10H,4-8H2,1-3H3,(H,19,22).
What are the key properties of tert-butyl N-(2-cyclopropyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-6-yl)carbamate?
tert-butyl N-(2-cyclopropyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-6-yl)carbamate has a molecular weight of 362.45 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-cyclopropyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-6-yl)carbamate is sourced from PubChem (CID 146284282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).