1-[2-[6-[[ethyl(methyl)amino]methyl]cyclohexa-2,4-dien-1-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl]ethanone

C22H31NOS — CID 130240049

IUPAC1-[2-[6-[[ethyl(methyl)amino]methyl]cyclohexa-2,4-dien-1-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl]ethanone
SMILESCCN(C)CC1C=CC=CC1c1sc2c(c1C(C)=O)CC(C)(C)CC2
InChIInChI=1S/C22H31NOS/c1-6-23(5)14-16-9-7-8-10-17(16)21-20(15(2)24)18-13-22(3,4)12-11-19(18)25-21/h7-10,16-17H,6,11-14H2,1-5H3
InChIKeyFVCKIVMRFNKJMS-UHFFFAOYSA-N
MW357.56 g/mol
LogP5.24
Rot. Bonds5

About 1-[2-[6-[[ethyl(methyl)amino]methyl]cyclohexa-2,4-dien-1-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl]ethanone

1-[2-[6-[[ethyl(methyl)amino]methyl]cyclohexa-2,4-dien-1-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl]ethanone (PubChem CID 130240049) has the molecular formula C22H31NOS and a molecular weight of 357.56 g/mol. Its IUPAC name is 1-[2-[6-[[ethyl(methyl)amino]methyl]cyclohexa-2,4-dien-1-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl]ethanone.

Molecular Properties

Compound Name1-[2-[6-[[ethyl(methyl)amino]methyl]cyclohexa-2,4-dien-1-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl]ethanone
PubChem CID130240049
Molecular FormulaC22H31NOS
Molecular Weight357.56 g/mol
Exact Mass357.21
IUPAC Name1-[2-[6-[[ethyl(methyl)amino]methyl]cyclohexa-2,4-dien-1-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl]ethanone
SMILESCCN(C)CC1C=CC=CC1c1sc2c(c1C(C)=O)CC(C)(C)CC2
InChIInChI=1S/C22H31NOS/c1-6-23(5)14-16-9-7-8-10-17(16)21-20(15(2)24)18-13-22(3,4)12-11-19(18)25-21/h7-10,16-17H,6,11-14H2,1-5H3
InChIKeyFVCKIVMRFNKJMS-UHFFFAOYSA-N
XLogP5.24
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.56
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[2-[6-[[ethyl(methyl)amino]methyl]cyclohexa-2,4-dien-1-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl]ethanone with MolForge

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Related Compounds

1-[2-(2-ethylcyclopenten-1-yl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl]ethanone
CID 130240656
1-[5,5-dimethyl-2-[2-[[methyl(sulfanyl)amino]methyl]phenyl]-6,7-dihydro-4H-1-benzothiophen-3-yl]ethanone
CID 130240264
2-[(3S,4R)-3-[(dimethylamino)methyl]oxan-4-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399070
tert-butyl 2-(4-ethylphenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate
CID 130399439
5,5-dimethyl-2-[(1R,2S)-2-(methylaminomethyl)cyclopentyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399080
2-[2-[[cyclopropylmethyl(methyl)amino]methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399127
2-[5-(aminomethyl)-2,3-dihydrofuran-3-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 145031116
5,5-dimethyl-2-[2-[[methyl(2-phenylethyl)amino]methyl]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399092
2-[3-[(dimethylamino)methyl]-2-pyridinyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130398845
2-[2-[(dimethylamino)methyl]-6-methylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399237
2-(butanoylamino)-N-butyl-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxamide
CID 146284583
2-[2-[(dimethylamino)methyl]cyclohexen-1-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130398929

Frequently Asked Questions

What is the IUPAC name of 1-[2-[6-[[ethyl(methyl)amino]methyl]cyclohexa-2,4-dien-1-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl]ethanone?
The IUPAC name of 1-[2-[6-[[ethyl(methyl)amino]methyl]cyclohexa-2,4-dien-1-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl]ethanone (CID 130240049) is 1-[2-[6-[[ethyl(methyl)amino]methyl]cyclohexa-2,4-dien-1-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl]ethanone.
What is the SMILES notation for 1-[2-[6-[[ethyl(methyl)amino]methyl]cyclohexa-2,4-dien-1-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl]ethanone?
The canonical SMILES for 1-[2-[6-[[ethyl(methyl)amino]methyl]cyclohexa-2,4-dien-1-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl]ethanone is CCN(C)CC1C=CC=CC1c1sc2c(c1C(C)=O)CC(C)(C)CC2.
What is the InChIKey of 1-[2-[6-[[ethyl(methyl)amino]methyl]cyclohexa-2,4-dien-1-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl]ethanone?
The InChIKey is FVCKIVMRFNKJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NOS/c1-6-23(5)14-16-9-7-8-10-17(16)21-20(15(2)24)18-13-22(3,4)12-11-19(18)25-21/h7-10,16-17H,6,11-14H2,1-5H3.
What are the key properties of 1-[2-[6-[[ethyl(methyl)amino]methyl]cyclohexa-2,4-dien-1-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl]ethanone?
1-[2-[6-[[ethyl(methyl)amino]methyl]cyclohexa-2,4-dien-1-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl]ethanone has a molecular weight of 357.56 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[6-[[ethyl(methyl)amino]methyl]cyclohexa-2,4-dien-1-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl]ethanone is sourced from PubChem (CID 130240049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).