tert-butyl (2R,3S,4S)-4-hydroxy-3-nitro-2-(4-nitrophenyl)-3,4-dihydro-2H-thiopyrano[2,3-b]indole-9-carboxylate

C22H21N3O7S — CID 102460134

IUPACtert-butyl (2R,3S,4S)-4-hydroxy-3-nitro-2-(4-nitrophenyl)-3,4-dihydro-2H-thiopyrano[2,3-b]indole-9-carboxylate
SMILESCC(C)(C)OC(=O)n1c2c(c3ccccc31)[C@H](O)[C@H]([N+](=O)[O-])[C@@H](c1ccc([N+](=O)[O-])cc1)S2
InChIInChI=1S/C22H21N3O7S/c1-22(2,3)32-21(27)23-15-7-5-4-6-14(15)16-18(26)17(25(30)31)19(33-20(16)23)12-8-10-13(11-9-12)24(28)29/h4-11,17-19,26H,1-3H3/t17-,18-,19+/m0/s1
InChIKeyYVVDXWKWOBSKPS-GBESFXJTSA-N
MW471.49 g/mol
LogP4.86
Rot. Bonds3

About tert-butyl (2R,3S,4S)-4-hydroxy-3-nitro-2-(4-nitrophenyl)-3,4-dihydro-2H-thiopyrano[2,3-b]indole-9-carboxylate

tert-butyl (2R,3S,4S)-4-hydroxy-3-nitro-2-(4-nitrophenyl)-3,4-dihydro-2H-thiopyrano[2,3-b]indole-9-carboxylate (PubChem CID 102460134) has the molecular formula C22H21N3O7S and a molecular weight of 471.49 g/mol. Its IUPAC name is tert-butyl (2R,3S,4S)-4-hydroxy-3-nitro-2-(4-nitrophenyl)-3,4-dihydro-2H-thiopyrano[2,3-b]indole-9-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S,4S)-4-hydroxy-3-nitro-2-(4-nitrophenyl)-3,4-dihydro-2H-thiopyrano[2,3-b]indole-9-carboxylate
PubChem CID102460134
Molecular FormulaC22H21N3O7S
Molecular Weight471.49 g/mol
Exact Mass471.11
IUPAC Nametert-butyl (2R,3S,4S)-4-hydroxy-3-nitro-2-(4-nitrophenyl)-3,4-dihydro-2H-thiopyrano[2,3-b]indole-9-carboxylate
SMILESCC(C)(C)OC(=O)n1c2c(c3ccccc31)[C@H](O)[C@H]([N+](=O)[O-])[C@@H](c1ccc([N+](=O)[O-])cc1)S2
InChIInChI=1S/C22H21N3O7S/c1-22(2,3)32-21(27)23-15-7-5-4-6-14(15)16-18(26)17(25(30)31)19(33-20(16)23)12-8-10-13(11-9-12)24(28)29/h4-11,17-19,26H,1-3H3/t17-,18-,19+/m0/s1
InChIKeyYVVDXWKWOBSKPS-GBESFXJTSA-N
XLogP4.86
TPSA137.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.49
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S,4S)-4-hydroxy-3-nitro-2-(4-nitrophenyl)-3,4-dihydro-2H-thiopyrano[2,3-b]indole-9-carboxylate?
The IUPAC name of tert-butyl (2R,3S,4S)-4-hydroxy-3-nitro-2-(4-nitrophenyl)-3,4-dihydro-2H-thiopyrano[2,3-b]indole-9-carboxylate (CID 102460134) is tert-butyl (2R,3S,4S)-4-hydroxy-3-nitro-2-(4-nitrophenyl)-3,4-dihydro-2H-thiopyrano[2,3-b]indole-9-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S,4S)-4-hydroxy-3-nitro-2-(4-nitrophenyl)-3,4-dihydro-2H-thiopyrano[2,3-b]indole-9-carboxylate?
The canonical SMILES for tert-butyl (2R,3S,4S)-4-hydroxy-3-nitro-2-(4-nitrophenyl)-3,4-dihydro-2H-thiopyrano[2,3-b]indole-9-carboxylate is CC(C)(C)OC(=O)n1c2c(c3ccccc31)[C@H](O)[C@H]([N+](=O)[O-])[C@@H](c1ccc([N+](=O)[O-])cc1)S2.
What is the InChIKey of tert-butyl (2R,3S,4S)-4-hydroxy-3-nitro-2-(4-nitrophenyl)-3,4-dihydro-2H-thiopyrano[2,3-b]indole-9-carboxylate?
The InChIKey is YVVDXWKWOBSKPS-GBESFXJTSA-N. The full InChI is InChI=1S/C22H21N3O7S/c1-22(2,3)32-21(27)23-15-7-5-4-6-14(15)16-18(26)17(25(30)31)19(33-20(16)23)12-8-10-13(11-9-12)24(28)29/h4-11,17-19,26H,1-3H3/t17-,18-,19+/m0/s1.
What are the key properties of tert-butyl (2R,3S,4S)-4-hydroxy-3-nitro-2-(4-nitrophenyl)-3,4-dihydro-2H-thiopyrano[2,3-b]indole-9-carboxylate?
tert-butyl (2R,3S,4S)-4-hydroxy-3-nitro-2-(4-nitrophenyl)-3,4-dihydro-2H-thiopyrano[2,3-b]indole-9-carboxylate has a molecular weight of 471.49 g/mol, XLogP of 4.86, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S,4S)-4-hydroxy-3-nitro-2-(4-nitrophenyl)-3,4-dihydro-2H-thiopyrano[2,3-b]indole-9-carboxylate is sourced from PubChem (CID 102460134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).