(2R,3R,4R)-3-nitro-2-thiophen-2-yl-3,4-dihydro-2H-thiochromen-4-ol

C13H11NO3S2 — CID 102229135

IUPAC(2R,3R,4R)-3-nitro-2-thiophen-2-yl-3,4-dihydro-2H-thiochromen-4-ol
SMILESO=[N+]([O-])[C@@H]1[C@H](O)c2ccccc2S[C@H]1c1cccs1
InChIInChI=1S/C13H11NO3S2/c15-12-8-4-1-2-5-9(8)19-13(11(12)14(16)17)10-6-3-7-18-10/h1-7,11-13,15H/t11-,12-,13+/m1/s1
InChIKeyBWBHJQGRTBNIQM-UPJWGTAASA-N
MW293.37 g/mol
LogP3.27
Rot. Bonds2

About (2R,3R,4R)-3-nitro-2-thiophen-2-yl-3,4-dihydro-2H-thiochromen-4-ol

(2R,3R,4R)-3-nitro-2-thiophen-2-yl-3,4-dihydro-2H-thiochromen-4-ol (PubChem CID 102229135) has the molecular formula C13H11NO3S2 and a molecular weight of 293.37 g/mol. Its IUPAC name is (2R,3R,4R)-3-nitro-2-thiophen-2-yl-3,4-dihydro-2H-thiochromen-4-ol.

Molecular Properties

Compound Name(2R,3R,4R)-3-nitro-2-thiophen-2-yl-3,4-dihydro-2H-thiochromen-4-ol
PubChem CID102229135
Molecular FormulaC13H11NO3S2
Molecular Weight293.37 g/mol
Exact Mass293.02
IUPAC Name(2R,3R,4R)-3-nitro-2-thiophen-2-yl-3,4-dihydro-2H-thiochromen-4-ol
SMILESO=[N+]([O-])[C@@H]1[C@H](O)c2ccccc2S[C@H]1c1cccs1
InChIInChI=1S/C13H11NO3S2/c15-12-8-4-1-2-5-9(8)19-13(11(12)14(16)17)10-6-3-7-18-10/h1-7,11-13,15H/t11-,12-,13+/m1/s1
InChIKeyBWBHJQGRTBNIQM-UPJWGTAASA-N
XLogP3.27
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

2-(3-bromophenyl)-3-nitro-3,4-dihydro-2H-thiochromen-4-ol
CID 135029191
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3-nitro-1,2,3,4-tetrahydroquinoline-2,4-diol
CID 22320445
methyl 2-[(1R,2S,3S)-2-nitro-3-thiophen-2-ylcyclopropyl]-2-oxoacetate
CID 102499979
(2R,3S,4R)-3-nitro-2-phenyl-3,4-dihydro-2H-chromen-4-ol
CID 1229687
(3aS,9R,9aS)-9-hydroxy-2-phenyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione
CID 101435999
(3R,4R)-3-hydroxy-4-thiophen-2-ylazetidin-2-one
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3-hydroxy-4-thiophen-2-ylazetidin-2-one
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methyl 2-[(1R,2S,3S)-3-hydroxy-2-nitro-2,3-dihydro-1H-inden-1-yl]acetate
CID 102527176
ethyl (2R,3S)-4-oxo-2-thiophen-2-yl-3,5-dihydro-2H-1,5-benzothiazepine-3-carboxylate
CID 10314786
[(2S,3S,4S)-3-nitro-4-phenylthietan-2-yl] nitrate
CID 177477970
benzyl N-(4-oxo-2-thiophen-2-yl-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)carbamate
CID 14648551

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-3-nitro-2-thiophen-2-yl-3,4-dihydro-2H-thiochromen-4-ol?
The IUPAC name of (2R,3R,4R)-3-nitro-2-thiophen-2-yl-3,4-dihydro-2H-thiochromen-4-ol (CID 102229135) is (2R,3R,4R)-3-nitro-2-thiophen-2-yl-3,4-dihydro-2H-thiochromen-4-ol.
What is the SMILES notation for (2R,3R,4R)-3-nitro-2-thiophen-2-yl-3,4-dihydro-2H-thiochromen-4-ol?
The canonical SMILES for (2R,3R,4R)-3-nitro-2-thiophen-2-yl-3,4-dihydro-2H-thiochromen-4-ol is O=[N+]([O-])[C@@H]1[C@H](O)c2ccccc2S[C@H]1c1cccs1.
What is the InChIKey of (2R,3R,4R)-3-nitro-2-thiophen-2-yl-3,4-dihydro-2H-thiochromen-4-ol?
The InChIKey is BWBHJQGRTBNIQM-UPJWGTAASA-N. The full InChI is InChI=1S/C13H11NO3S2/c15-12-8-4-1-2-5-9(8)19-13(11(12)14(16)17)10-6-3-7-18-10/h1-7,11-13,15H/t11-,12-,13+/m1/s1.
What are the key properties of (2R,3R,4R)-3-nitro-2-thiophen-2-yl-3,4-dihydro-2H-thiochromen-4-ol?
(2R,3R,4R)-3-nitro-2-thiophen-2-yl-3,4-dihydro-2H-thiochromen-4-ol has a molecular weight of 293.37 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-3-nitro-2-thiophen-2-yl-3,4-dihydro-2H-thiochromen-4-ol is sourced from PubChem (CID 102229135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).