(3,3-dimethyl-2H-1-benzofuran-7-yl)-[(1S,6R)-6-methyl-1-oxo-1,4-thiazepan-4-yl]methanone

C17H23NO3S — CID 125140128

IUPAC(3,3-dimethyl-2H-1-benzofuran-7-yl)-[(1S,6R)-6-methyl-1-oxo-1,4-thiazepan-4-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2cccc3c2OCC3(C)C)CC[S@@](=O)C1
InChIInChI=1S/C17H23NO3S/c1-12-9-18(7-8-22(20)10-12)16(19)13-5-4-6-14-15(13)21-11-17(14,2)3/h4-6,12H,7-11H2,1-3H3/t12-,22-/m1/s1
InChIKeySBJJBNIIXOCHBE-VERVWZFWSA-N
MW321.44 g/mol
LogP2.20
Rot. Bonds1

About (3,3-dimethyl-2H-1-benzofuran-7-yl)-[(1S,6R)-6-methyl-1-oxo-1,4-thiazepan-4-yl]methanone

(3,3-dimethyl-2H-1-benzofuran-7-yl)-[(1S,6R)-6-methyl-1-oxo-1,4-thiazepan-4-yl]methanone (PubChem CID 125140128) has the molecular formula C17H23NO3S and a molecular weight of 321.44 g/mol. Its IUPAC name is (3,3-dimethyl-2H-1-benzofuran-7-yl)-[(1S,6R)-6-methyl-1-oxo-1,4-thiazepan-4-yl]methanone.

Molecular Properties

Compound Name(3,3-dimethyl-2H-1-benzofuran-7-yl)-[(1S,6R)-6-methyl-1-oxo-1,4-thiazepan-4-yl]methanone
PubChem CID125140128
Molecular FormulaC17H23NO3S
Molecular Weight321.44 g/mol
Exact Mass321.14
IUPAC Name(3,3-dimethyl-2H-1-benzofuran-7-yl)-[(1S,6R)-6-methyl-1-oxo-1,4-thiazepan-4-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2cccc3c2OCC3(C)C)CC[S@@](=O)C1
InChIInChI=1S/C17H23NO3S/c1-12-9-18(7-8-22(20)10-12)16(19)13-5-4-6-14-15(13)21-11-17(14,2)3/h4-6,12H,7-11H2,1-3H3/t12-,22-/m1/s1
InChIKeySBJJBNIIXOCHBE-VERVWZFWSA-N
XLogP2.20
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3,3-dimethyl-2H-1-benzofuran-7-yl)-[(1S,6R)-6-methyl-1-oxo-1,4-thiazepan-4-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3,3-dimethyl-2H-1-benzofuran-7-yl)-[(1R,6S)-6-methyl-1-oxo-1,4-thiazepan-4-yl]methanone
CID 125140129
(3-bromo-2-pyridinyl)-[(1S,6S)-6-methyl-1-oxo-1,4-thiazepan-4-yl]methanone
CID 129480875
[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-[(1R,6S)-6-methyl-1-oxo-1,4-thiazepan-4-yl]methanone
CID 125140617
2-[(1S,6R)-6-methyl-1-oxo-1,4-thiazepan-4-yl]-N-(3-nitrophenyl)-2-oxoacetamide
CID 100763639
(2-hydrazinylphenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 62235507
(2-hydroxyphenyl)-(3-methylpiperidin-1-yl)methanone
CID 43176525
4,4-dimethyl-2,3-dihydrochromene-8-carboxamide
CID 146530690
(2-hydrazinylphenyl)-(2,2,6-trimethylmorpholin-4-yl)methanone
CID 62249835
(3-methylpyrrolidin-1-yl)-[2-(propan-2-ylamino)phenyl]methanone
CID 63108073
1,3-benzodioxol-4-yl-[(4R)-4-methylazepan-1-yl]methanone
CID 95021274
(2,3-dimethyl-2,3-dihydro-1-benzofuran-7-yl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 79029424
(2,3-dihydroxyphenyl)-(2,2,6-trimethylmorpholin-4-yl)methanone
CID 114344244

Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-2H-1-benzofuran-7-yl)-[(1S,6R)-6-methyl-1-oxo-1,4-thiazepan-4-yl]methanone?
The IUPAC name of (3,3-dimethyl-2H-1-benzofuran-7-yl)-[(1S,6R)-6-methyl-1-oxo-1,4-thiazepan-4-yl]methanone (CID 125140128) is (3,3-dimethyl-2H-1-benzofuran-7-yl)-[(1S,6R)-6-methyl-1-oxo-1,4-thiazepan-4-yl]methanone.
What is the SMILES notation for (3,3-dimethyl-2H-1-benzofuran-7-yl)-[(1S,6R)-6-methyl-1-oxo-1,4-thiazepan-4-yl]methanone?
The canonical SMILES for (3,3-dimethyl-2H-1-benzofuran-7-yl)-[(1S,6R)-6-methyl-1-oxo-1,4-thiazepan-4-yl]methanone is C[C@@H]1CN(C(=O)c2cccc3c2OCC3(C)C)CC[S@@](=O)C1.
What is the InChIKey of (3,3-dimethyl-2H-1-benzofuran-7-yl)-[(1S,6R)-6-methyl-1-oxo-1,4-thiazepan-4-yl]methanone?
The InChIKey is SBJJBNIIXOCHBE-VERVWZFWSA-N. The full InChI is InChI=1S/C17H23NO3S/c1-12-9-18(7-8-22(20)10-12)16(19)13-5-4-6-14-15(13)21-11-17(14,2)3/h4-6,12H,7-11H2,1-3H3/t12-,22-/m1/s1.
What are the key properties of (3,3-dimethyl-2H-1-benzofuran-7-yl)-[(1S,6R)-6-methyl-1-oxo-1,4-thiazepan-4-yl]methanone?
(3,3-dimethyl-2H-1-benzofuran-7-yl)-[(1S,6R)-6-methyl-1-oxo-1,4-thiazepan-4-yl]methanone has a molecular weight of 321.44 g/mol, XLogP of 2.20, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-2H-1-benzofuran-7-yl)-[(1S,6R)-6-methyl-1-oxo-1,4-thiazepan-4-yl]methanone is sourced from PubChem (CID 125140128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).