3,4-difluoro-N-[(6R,7R)-6-hydroxy-5,5-dimethyl-2-nitro-6,7-dihydrothieno[3,2-b]pyran-7-yl]benzamide

C16H14F2N2O5S — CID 54106004

IUPAC3,4-difluoro-N-[(6R,7R)-6-hydroxy-5,5-dimethyl-2-nitro-6,7-dihydrothieno[3,2-b]pyran-7-yl]benzamide
SMILESCC1(C)Oc2cc([N+](=O)[O-])sc2[C@H](NC(=O)c2ccc(F)c(F)c2)[C@H]1O
InChIInChI=1S/C16H14F2N2O5S/c1-16(2)14(21)12(13-10(25-16)6-11(26-13)20(23)24)19-15(22)7-3-4-8(17)9(18)5-7/h3-6,12,14,21H,1-2H3,(H,19,22)/t12-,14+/m0/s1
InChIKeyNDUUXDZASFBTDE-GXTWGEPZSA-N
MW384.36 g/mol
LogP2.94
Rot. Bonds3

About 3,4-difluoro-N-[(6R,7R)-6-hydroxy-5,5-dimethyl-2-nitro-6,7-dihydrothieno[3,2-b]pyran-7-yl]benzamide

3,4-difluoro-N-[(6R,7R)-6-hydroxy-5,5-dimethyl-2-nitro-6,7-dihydrothieno[3,2-b]pyran-7-yl]benzamide (PubChem CID 54106004) has the molecular formula C16H14F2N2O5S and a molecular weight of 384.36 g/mol. Its IUPAC name is 3,4-difluoro-N-[(6R,7R)-6-hydroxy-5,5-dimethyl-2-nitro-6,7-dihydrothieno[3,2-b]pyran-7-yl]benzamide.

Molecular Properties

Compound Name3,4-difluoro-N-[(6R,7R)-6-hydroxy-5,5-dimethyl-2-nitro-6,7-dihydrothieno[3,2-b]pyran-7-yl]benzamide
PubChem CID54106004
Molecular FormulaC16H14F2N2O5S
Molecular Weight384.36 g/mol
Exact Mass384.06
IUPAC Name3,4-difluoro-N-[(6R,7R)-6-hydroxy-5,5-dimethyl-2-nitro-6,7-dihydrothieno[3,2-b]pyran-7-yl]benzamide
SMILESCC1(C)Oc2cc([N+](=O)[O-])sc2[C@H](NC(=O)c2ccc(F)c(F)c2)[C@H]1O
InChIInChI=1S/C16H14F2N2O5S/c1-16(2)14(21)12(13-10(25-16)6-11(26-13)20(23)24)19-15(22)7-3-4-8(17)9(18)5-7/h3-6,12,14,21H,1-2H3,(H,19,22)/t12-,14+/m0/s1
InChIKeyNDUUXDZASFBTDE-GXTWGEPZSA-N
XLogP2.94
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.36
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-[(6R,7R)-2-acetyl-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]-3-nitrobenzamide
CID 54425813
N-(2-acetyl-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl)-4-fluorobenzamide
CID 18948916
N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-nitrobenzamide
CID 54279366
N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-nitrobenzamide
CID 67556249
4-fluoro-N-(3-hydroxy-6-iodo-2,2-dimethyl-3,4-dihydrochromen-4-yl)benzamide
CID 70105106
4-cyano-N-(6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl)benzamide
CID 14986525
3-chloro-4-fluoro-N-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-oxo-4,7,8,9-tetrahydro-3H-benzo[g]chromen-4-yl]benzamide
CID 10387266
4-fluoro-N-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-propan-2-yl-3,4-dihydrochromen-4-yl]benzamide
CID 54226474
N-(2,2-dimethylcyclohexyl)-3-fluoro-4-nitrobenzamide
CID 79869888
4-fluoro-N-[(3S,4R)-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[3,2-c]pyridin-4-yl]benzamide
CID 70106182
4-fluoro-N-(3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[3,2-c]pyridin-4-yl)benzamide
CID 70106179
4-[[2-(3,4-difluorophenyl)-2-oxoethyl]amino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 70105141

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[(6R,7R)-6-hydroxy-5,5-dimethyl-2-nitro-6,7-dihydrothieno[3,2-b]pyran-7-yl]benzamide?
The IUPAC name of 3,4-difluoro-N-[(6R,7R)-6-hydroxy-5,5-dimethyl-2-nitro-6,7-dihydrothieno[3,2-b]pyran-7-yl]benzamide (CID 54106004) is 3,4-difluoro-N-[(6R,7R)-6-hydroxy-5,5-dimethyl-2-nitro-6,7-dihydrothieno[3,2-b]pyran-7-yl]benzamide.
What is the SMILES notation for 3,4-difluoro-N-[(6R,7R)-6-hydroxy-5,5-dimethyl-2-nitro-6,7-dihydrothieno[3,2-b]pyran-7-yl]benzamide?
The canonical SMILES for 3,4-difluoro-N-[(6R,7R)-6-hydroxy-5,5-dimethyl-2-nitro-6,7-dihydrothieno[3,2-b]pyran-7-yl]benzamide is CC1(C)Oc2cc([N+](=O)[O-])sc2[C@H](NC(=O)c2ccc(F)c(F)c2)[C@H]1O.
What is the InChIKey of 3,4-difluoro-N-[(6R,7R)-6-hydroxy-5,5-dimethyl-2-nitro-6,7-dihydrothieno[3,2-b]pyran-7-yl]benzamide?
The InChIKey is NDUUXDZASFBTDE-GXTWGEPZSA-N. The full InChI is InChI=1S/C16H14F2N2O5S/c1-16(2)14(21)12(13-10(25-16)6-11(26-13)20(23)24)19-15(22)7-3-4-8(17)9(18)5-7/h3-6,12,14,21H,1-2H3,(H,19,22)/t12-,14+/m0/s1.
What are the key properties of 3,4-difluoro-N-[(6R,7R)-6-hydroxy-5,5-dimethyl-2-nitro-6,7-dihydrothieno[3,2-b]pyran-7-yl]benzamide?
3,4-difluoro-N-[(6R,7R)-6-hydroxy-5,5-dimethyl-2-nitro-6,7-dihydrothieno[3,2-b]pyran-7-yl]benzamide has a molecular weight of 384.36 g/mol, XLogP of 2.94, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-[(6R,7R)-6-hydroxy-5,5-dimethyl-2-nitro-6,7-dihydrothieno[3,2-b]pyran-7-yl]benzamide is sourced from PubChem (CID 54106004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).