tert-butyl N-[2,3-dihydro-1H-inden-2-yl-(2-methyl-3-sulfanylidene-4H-1,4-benzoxazin-6-yl)methyl]carbamate

C24H28N2O3S — CID 22623214

IUPACtert-butyl N-[2,3-dihydro-1H-inden-2-yl-(2-methyl-3-sulfanylidene-4H-1,4-benzoxazin-6-yl)methyl]carbamate
SMILESCC1Oc2ccc(C(NC(=O)OC(C)(C)C)C3Cc4ccccc4C3)cc2NC1=S
InChIInChI=1S/C24H28N2O3S/c1-14-22(30)25-19-13-17(9-10-20(19)28-14)21(26-23(27)29-24(2,3)4)18-11-15-7-5-6-8-16(15)12-18/h5-10,13-14,18,21H,11-12H2,1-4H3,(H,25,30)(H,26,27)
InChIKeyFHQCXLFMNBSNFA-UHFFFAOYSA-N
MW424.57 g/mol
LogP5.19
Rot. Bonds3

About tert-butyl N-[2,3-dihydro-1H-inden-2-yl-(2-methyl-3-sulfanylidene-4H-1,4-benzoxazin-6-yl)methyl]carbamate

tert-butyl N-[2,3-dihydro-1H-inden-2-yl-(2-methyl-3-sulfanylidene-4H-1,4-benzoxazin-6-yl)methyl]carbamate (PubChem CID 22623214) has the molecular formula C24H28N2O3S and a molecular weight of 424.57 g/mol. Its IUPAC name is tert-butyl N-[2,3-dihydro-1H-inden-2-yl-(2-methyl-3-sulfanylidene-4H-1,4-benzoxazin-6-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2,3-dihydro-1H-inden-2-yl-(2-methyl-3-sulfanylidene-4H-1,4-benzoxazin-6-yl)methyl]carbamate
PubChem CID22623214
Molecular FormulaC24H28N2O3S
Molecular Weight424.57 g/mol
Exact Mass424.18
IUPAC Nametert-butyl N-[2,3-dihydro-1H-inden-2-yl-(2-methyl-3-sulfanylidene-4H-1,4-benzoxazin-6-yl)methyl]carbamate
SMILESCC1Oc2ccc(C(NC(=O)OC(C)(C)C)C3Cc4ccccc4C3)cc2NC1=S
InChIInChI=1S/C24H28N2O3S/c1-14-22(30)25-19-13-17(9-10-20(19)28-14)21(26-23(27)29-24(2,3)4)18-11-15-7-5-6-8-16(15)12-18/h5-10,13-14,18,21H,11-12H2,1-4H3,(H,25,30)(H,26,27)
InChIKeyFHQCXLFMNBSNFA-UHFFFAOYSA-N
XLogP5.19
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.57
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-(2-methyl-3-sulfanylidene-4H-1,4-benzoxazin-6-yl)-2-phenylethyl]carbamate
CID 22623056
tert-butyl N-[(4-chlorophenyl)methylcarbamothioyl]-N-[(2-methyl-3-sulfanylidene-4H-1,4-benzoxazin-6-yl)methyl]carbamate
CID 11179377
(2S)-2-[(2S)-2,3-dihydro-1-benzofuran-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 138046332
2-methyl-6-phenyl-4H-1,4-benzoxazine-3-thione
CID 22623153
tert-butyl N-[azetidin-2-yl(phenyl)methyl]carbamate
CID 20795477
tert-butyl N-[furan-2-yl-[(3R)-pyrrolidin-3-yl]methyl]carbamate
CID 20741396
tert-butyl N-[[3-[[(2-methylpropan-2-yl)oxycarbonyl-[(2-methyl-3-sulfanylidene-4H-1,4-benzoxazin-6-yl)methyl]amino]methyl]phenyl]methyl]-N-[(4-nitrophenyl)methyl]carbamate
CID 22597506
tert-butyl N-[cyclopropyl-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]carbamate
CID 178036066
tert-butyl N-[2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-diphenylbutyl]carbamate
CID 15294700
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetic acid
CID 174214263
tert-butyl N-[(2R,3S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate;molecular hydrogen
CID 144568067
tert-butyl N-[(2R)-1-(2,3-dihydro-1H-inden-2-ylamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 97354698

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2,3-dihydro-1H-inden-2-yl-(2-methyl-3-sulfanylidene-4H-1,4-benzoxazin-6-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[2,3-dihydro-1H-inden-2-yl-(2-methyl-3-sulfanylidene-4H-1,4-benzoxazin-6-yl)methyl]carbamate (CID 22623214) is tert-butyl N-[2,3-dihydro-1H-inden-2-yl-(2-methyl-3-sulfanylidene-4H-1,4-benzoxazin-6-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[2,3-dihydro-1H-inden-2-yl-(2-methyl-3-sulfanylidene-4H-1,4-benzoxazin-6-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[2,3-dihydro-1H-inden-2-yl-(2-methyl-3-sulfanylidene-4H-1,4-benzoxazin-6-yl)methyl]carbamate is CC1Oc2ccc(C(NC(=O)OC(C)(C)C)C3Cc4ccccc4C3)cc2NC1=S.
What is the InChIKey of tert-butyl N-[2,3-dihydro-1H-inden-2-yl-(2-methyl-3-sulfanylidene-4H-1,4-benzoxazin-6-yl)methyl]carbamate?
The InChIKey is FHQCXLFMNBSNFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3S/c1-14-22(30)25-19-13-17(9-10-20(19)28-14)21(26-23(27)29-24(2,3)4)18-11-15-7-5-6-8-16(15)12-18/h5-10,13-14,18,21H,11-12H2,1-4H3,(H,25,30)(H,26,27).
What are the key properties of tert-butyl N-[2,3-dihydro-1H-inden-2-yl-(2-methyl-3-sulfanylidene-4H-1,4-benzoxazin-6-yl)methyl]carbamate?
tert-butyl N-[2,3-dihydro-1H-inden-2-yl-(2-methyl-3-sulfanylidene-4H-1,4-benzoxazin-6-yl)methyl]carbamate has a molecular weight of 424.57 g/mol, XLogP of 5.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2,3-dihydro-1H-inden-2-yl-(2-methyl-3-sulfanylidene-4H-1,4-benzoxazin-6-yl)methyl]carbamate is sourced from PubChem (CID 22623214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).