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

C17H16N2O3S — CID 14986525

IUPAC4-cyano-N-(6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl)benzamide
SMILESCC1(C)Oc2ccsc2C(NC(=O)c2ccc(C#N)cc2)C1O
InChIInChI=1S/C17H16N2O3S/c1-17(2)15(20)13(14-12(22-17)7-8-23-14)19-16(21)11-5-3-10(9-18)4-6-11/h3-8,13,15,20H,1-2H3,(H,19,21)
InChIKeyRLACJUMTPJURBH-UHFFFAOYSA-N
MW328.39 g/mol
LogP2.62
Rot. Bonds2

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

4-cyano-N-(6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl)benzamide (PubChem CID 14986525) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is 4-cyano-N-(6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl)benzamide.

Molecular Properties

Compound Name4-cyano-N-(6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl)benzamide
PubChem CID14986525
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Name4-cyano-N-(6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl)benzamide
SMILESCC1(C)Oc2ccsc2C(NC(=O)c2ccc(C#N)cc2)C1O
InChIInChI=1S/C17H16N2O3S/c1-17(2)15(20)13(14-12(22-17)7-8-23-14)19-16(21)11-5-3-10(9-18)4-6-11/h3-8,13,15,20H,1-2H3,(H,19,21)
InChIKeyRLACJUMTPJURBH-UHFFFAOYSA-N
XLogP2.62
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-cyanophenoxy)-N-[(6S,7S)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]benzamide
CID 167844200
N-[(6S,7S)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]-1-methyl-4-oxocyclohexane-1-carboxamide
CID 128667674
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
N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-fluorobenzamide
CID 70105277
1-[(6R,7R)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]-3-(5-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-7-yl)urea
CID 128689506
methyl 2-[[[(6R,7R)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]amino]methyl]furan-3-carboxylate
CID 126803684
N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-oxobutanamide
CID 18601769
4-cyano-N-(3,5-dimethylcyclohexyl)benzamide
CID 64724364
N-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)formamide
CID 15634848
N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]formamide
CID 54513636

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-(6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl)benzamide?
The IUPAC name of 4-cyano-N-(6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl)benzamide (CID 14986525) is 4-cyano-N-(6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl)benzamide.
What is the SMILES notation for 4-cyano-N-(6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl)benzamide?
The canonical SMILES for 4-cyano-N-(6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl)benzamide is CC1(C)Oc2ccsc2C(NC(=O)c2ccc(C#N)cc2)C1O.
What is the InChIKey of 4-cyano-N-(6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl)benzamide?
The InChIKey is RLACJUMTPJURBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-17(2)15(20)13(14-12(22-17)7-8-23-14)19-16(21)11-5-3-10(9-18)4-6-11/h3-8,13,15,20H,1-2H3,(H,19,21).
What are the key properties of 4-cyano-N-(6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl)benzamide?
4-cyano-N-(6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl)benzamide has a molecular weight of 328.39 g/mol, XLogP of 2.62, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-(6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl)benzamide is sourced from PubChem (CID 14986525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).