N-[(6S,7S)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]-1-methyl-4-oxocyclohexane-1-carboxamide

C17H23NO4S — CID 128667674

IUPACN-[(6S,7S)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]-1-methyl-4-oxocyclohexane-1-carboxamide
SMILESCC1(C(=O)N[C@@H]2c3sccc3OC(C)(C)[C@H]2O)CCC(=O)CC1
InChIInChI=1S/C17H23NO4S/c1-16(2)14(20)12(13-11(22-16)6-9-23-13)18-15(21)17(3)7-4-10(19)5-8-17/h6,9,12,14,20H,4-5,7-8H2,1-3H3,(H,18,21)/t12-,14+/m1/s1
InChIKeyODOFDZQYPZEOGJ-OCCSQVGLSA-N
MW337.44 g/mol
LogP2.59
Rot. Bonds2

About N-[(6S,7S)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]-1-methyl-4-oxocyclohexane-1-carboxamide

N-[(6S,7S)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]-1-methyl-4-oxocyclohexane-1-carboxamide (PubChem CID 128667674) has the molecular formula C17H23NO4S and a molecular weight of 337.44 g/mol. Its IUPAC name is N-[(6S,7S)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]-1-methyl-4-oxocyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(6S,7S)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]-1-methyl-4-oxocyclohexane-1-carboxamide
PubChem CID128667674
Molecular FormulaC17H23NO4S
Molecular Weight337.44 g/mol
Exact Mass337.13
IUPAC NameN-[(6S,7S)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]-1-methyl-4-oxocyclohexane-1-carboxamide
SMILESCC1(C(=O)N[C@@H]2c3sccc3OC(C)(C)[C@H]2O)CCC(=O)CC1
InChIInChI=1S/C17H23NO4S/c1-16(2)14(20)12(13-11(22-16)6-9-23-13)18-15(21)17(3)7-4-10(19)5-8-17/h6,9,12,14,20H,4-5,7-8H2,1-3H3,(H,18,21)/t12-,14+/m1/s1
InChIKeyODOFDZQYPZEOGJ-OCCSQVGLSA-N
XLogP2.59
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(6S,7S)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]-1-methyl-4-oxocyclohexane-1-carboxamide with MolForge

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Related Compounds

1-[(6S,7S)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]piperidin-2-one
CID 10356372
1-[(6S,7S)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]azepan-2-one
CID 10040172
1-[(6S,7S)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]pyrrolidin-2-one
CID 10084335
(6S,7S)-6-hydroxy-N,5,5-trimethyl-7-(2-oxopiperidin-1-yl)-6,7-dihydrothieno[3,2-b]pyran-2-carboxamide;hydrate
CID 44358540
N-[(6S,7S)-2-acetyl-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]-2,4-difluorobenzamide
CID 44278333
N-[(6S,7S)-2-acetyl-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]-4-fluorobenzamide
CID 44278592
N-[(6S,7S)-2-acetyl-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]-3,4-difluorobenzamide
CID 44277949
N-[(6S,7S)-2-acetyl-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]-2-fluorobenzamide
CID 44278332
N-[(6S,7S)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]benzamide
CID 44278429
N-[(6S,7S)-2-acetyl-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]-4-methylbenzamide
CID 44278435
N-[(6S,7S)-2-acetyl-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]benzamide
CID 44278831
5,6-Dihydro-6-hydroxy-5,5-dimethyl-7-(4-trifluoromethylbenzamido)-7H-thieno[3,2-b]pyran
CID 14986508

Frequently Asked Questions

What is the IUPAC name of N-[(6S,7S)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]-1-methyl-4-oxocyclohexane-1-carboxamide?
The IUPAC name of 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) is N-[(6S,7S)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]-1-methyl-4-oxocyclohexane-1-carboxamide.
What is the SMILES notation for N-[(6S,7S)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]-1-methyl-4-oxocyclohexane-1-carboxamide?
The canonical SMILES for N-[(6S,7S)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]-1-methyl-4-oxocyclohexane-1-carboxamide is CC1(C(=O)N[C@@H]2c3sccc3OC(C)(C)[C@H]2O)CCC(=O)CC1.
What is the InChIKey of N-[(6S,7S)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]-1-methyl-4-oxocyclohexane-1-carboxamide?
The InChIKey is ODOFDZQYPZEOGJ-OCCSQVGLSA-N. The full InChI is InChI=1S/C17H23NO4S/c1-16(2)14(20)12(13-11(22-16)6-9-23-13)18-15(21)17(3)7-4-10(19)5-8-17/h6,9,12,14,20H,4-5,7-8H2,1-3H3,(H,18,21)/t12-,14+/m1/s1.
What are the key properties of N-[(6S,7S)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]-1-methyl-4-oxocyclohexane-1-carboxamide?
N-[(6S,7S)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]-1-methyl-4-oxocyclohexane-1-carboxamide has a molecular weight of 337.44 g/mol, XLogP of 2.59, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6S,7S)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]-1-methyl-4-oxocyclohexane-1-carboxamide is sourced from PubChem (CID 128667674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).