2,3-dihydro-1-benzothiophen-3-yl-(3,4-dimethoxyphenyl)methanone

C17H16O3S — CID 105094308

IUPAC2,3-dihydro-1-benzothiophen-3-yl-(3,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)C2CSc3ccccc32)cc1OC
InChIInChI=1S/C17H16O3S/c1-19-14-8-7-11(9-15(14)20-2)17(18)13-10-21-16-6-4-3-5-12(13)16/h3-9,13H,10H2,1-2H3
InChIKeyNKSBPNVXKPDKCV-UHFFFAOYSA-N
MW300.38 g/mol
LogP3.78
Rot. Bonds4

About 2,3-dihydro-1-benzothiophen-3-yl-(3,4-dimethoxyphenyl)methanone

2,3-dihydro-1-benzothiophen-3-yl-(3,4-dimethoxyphenyl)methanone (PubChem CID 105094308) has the molecular formula C17H16O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is 2,3-dihydro-1-benzothiophen-3-yl-(3,4-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name2,3-dihydro-1-benzothiophen-3-yl-(3,4-dimethoxyphenyl)methanone
PubChem CID105094308
Molecular FormulaC17H16O3S
Molecular Weight300.38 g/mol
Exact Mass300.08
IUPAC Name2,3-dihydro-1-benzothiophen-3-yl-(3,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)C2CSc3ccccc32)cc1OC
InChIInChI=1S/C17H16O3S/c1-19-14-8-7-11(9-15(14)20-2)17(18)13-10-21-16-6-4-3-5-12(13)16/h3-9,13H,10H2,1-2H3
InChIKeyNKSBPNVXKPDKCV-UHFFFAOYSA-N
XLogP3.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-dihydro-1-benzothiophen-3-yl-(2-methoxyphenyl)methanone
CID 105079897
2,3-dihydro-1-benzothiophen-3-yl-(3-methylphenyl)methanone
CID 105079264
2,3-dihydro-1-benzothiophen-3-yl(quinolin-6-yl)methanone
CID 105121584
(4-cyclopropyloxyphenyl)-(2,3-dihydro-1-benzothiophen-3-yl)methanone
CID 105134314
2,3-dihydro-1-benzothiophen-3-yl-[3-(3,4-dimethoxyphenyl)pyrrolo[2,3-b]pyridin-1-yl]methanone
CID 70964806
(4S)-4-(3,4-dimethoxybenzoyl)oxolane-2,3-dione
CID 98107543
cyclopropyl(2,3-dihydro-1-benzothiophen-3-yl)methanone
CID 105107396
2,3-dihydro-1,4-benzothiazin-4-yl-(3,4-dimethoxyphenyl)methanone
CID 51155293
3-[(4-ethyl-2-methoxyphenoxy)methyl]-2,3-dihydro-1-benzothiophene
CID 107667679
(3,4-dimethoxyphenyl)-(2,2-dimethylcyclohexyl)methanone
CID 107176305
(2,6-difluoro-3-methylphenyl)-(2,3-dihydro-1-benzothiophen-3-yl)methanone
CID 105124411
7-azabicyclo[2.2.1]heptan-2-yl-(3,4-dimethoxyphenyl)methanone
CID 116575997

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1-benzothiophen-3-yl-(3,4-dimethoxyphenyl)methanone?
The IUPAC name of 2,3-dihydro-1-benzothiophen-3-yl-(3,4-dimethoxyphenyl)methanone (CID 105094308) is 2,3-dihydro-1-benzothiophen-3-yl-(3,4-dimethoxyphenyl)methanone.
What is the SMILES notation for 2,3-dihydro-1-benzothiophen-3-yl-(3,4-dimethoxyphenyl)methanone?
The canonical SMILES for 2,3-dihydro-1-benzothiophen-3-yl-(3,4-dimethoxyphenyl)methanone is COc1ccc(C(=O)C2CSc3ccccc32)cc1OC.
What is the InChIKey of 2,3-dihydro-1-benzothiophen-3-yl-(3,4-dimethoxyphenyl)methanone?
The InChIKey is NKSBPNVXKPDKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3S/c1-19-14-8-7-11(9-15(14)20-2)17(18)13-10-21-16-6-4-3-5-12(13)16/h3-9,13H,10H2,1-2H3.
What are the key properties of 2,3-dihydro-1-benzothiophen-3-yl-(3,4-dimethoxyphenyl)methanone?
2,3-dihydro-1-benzothiophen-3-yl-(3,4-dimethoxyphenyl)methanone has a molecular weight of 300.38 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1-benzothiophen-3-yl-(3,4-dimethoxyphenyl)methanone is sourced from PubChem (CID 105094308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).