3-but-1-en-2-yl-N-[1-[4-ethyl-2-(methylaminomethyl)phenyl]ethenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-amine

C26H36N2S — CID 130240192

IUPAC3-but-1-en-2-yl-N-[1-[4-ethyl-2-(methylaminomethyl)phenyl]ethenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-amine
SMILESC=C(Nc1sc2c(c1C(=C)CC)CC(C)(C)CC2)c1ccc(CC)cc1CNC
InChIInChI=1S/C26H36N2S/c1-8-17(3)24-22-15-26(5,6)13-12-23(22)29-25(24)28-18(4)21-11-10-19(9-2)14-20(21)16-27-7/h10-11,14,27-28H,3-4,8-9,12-13,15-16H2,1-2,5-7H3
InChIKeyMCCOMPGZANTECI-UHFFFAOYSA-N
MW408.66 g/mol
LogP7.05
Rot. Bonds8

About 3-but-1-en-2-yl-N-[1-[4-ethyl-2-(methylaminomethyl)phenyl]ethenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-amine

3-but-1-en-2-yl-N-[1-[4-ethyl-2-(methylaminomethyl)phenyl]ethenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-amine (PubChem CID 130240192) has the molecular formula C26H36N2S and a molecular weight of 408.66 g/mol. Its IUPAC name is 3-but-1-en-2-yl-N-[1-[4-ethyl-2-(methylaminomethyl)phenyl]ethenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-amine.

Molecular Properties

Compound Name3-but-1-en-2-yl-N-[1-[4-ethyl-2-(methylaminomethyl)phenyl]ethenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-amine
PubChem CID130240192
Molecular FormulaC26H36N2S
Molecular Weight408.66 g/mol
Exact Mass408.26
IUPAC Name3-but-1-en-2-yl-N-[1-[4-ethyl-2-(methylaminomethyl)phenyl]ethenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-amine
SMILESC=C(Nc1sc2c(c1C(=C)CC)CC(C)(C)CC2)c1ccc(CC)cc1CNC
InChIInChI=1S/C26H36N2S/c1-8-17(3)24-22-15-26(5,6)13-12-23(22)29-25(24)28-18(4)21-11-10-19(9-2)14-20(21)16-27-7/h10-11,14,27-28H,3-4,8-9,12-13,15-16H2,1-2,5-7H3
InChIKeyMCCOMPGZANTECI-UHFFFAOYSA-N
XLogP7.05
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.66
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5,5-dimethyl-2-[[2-methyl-6-(methylaminomethyl)benzoyl]amino]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399327
5,5-dimethyl-2-[[3-(methylaminomethyl)benzoyl]amino]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399107
1-[5,5-dimethyl-2-[4-methyl-2-[(sulfanylamino)methyl]phenyl]-6,7-dihydro-4H-1-benzothiophen-3-yl]ethenol
CID 130239704
2-[[2-[[amino(methyl)amino]methyl]-4-methylbenzoyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403238
2-[2,6-dimethyl-4-(methylaminomethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399181
5,5-dimethyl-2-[3-methyl-5-(methylaminomethyl)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399192
5,5-dimethyl-2-[2-(methylaminomethyl)-6-phenylphenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399174
1-[5,5-dimethyl-2-[1-(sulfanylamino)ethenyl]-6,7-dihydro-4H-1-benzothiophen-3-yl]ethenol
CID 130239519
tert-butyl 2-(4-ethylphenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate
CID 130399439
5,5-dimethyl-2-[3-methyl-5-(methylaminomethyl)-2-pyridinyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399202
N-methyl-1-[4-[3-methyl-4-(3,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)phenoxy]phenyl]methanamine
CID 145031617
formic acid;1-[4-methoxy-3-(3,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)phenyl]-N-methylmethanamine
CID 145031682

Frequently Asked Questions

What is the IUPAC name of 3-but-1-en-2-yl-N-[1-[4-ethyl-2-(methylaminomethyl)phenyl]ethenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-amine?
The IUPAC name of 3-but-1-en-2-yl-N-[1-[4-ethyl-2-(methylaminomethyl)phenyl]ethenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-amine (CID 130240192) is 3-but-1-en-2-yl-N-[1-[4-ethyl-2-(methylaminomethyl)phenyl]ethenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-amine.
What is the SMILES notation for 3-but-1-en-2-yl-N-[1-[4-ethyl-2-(methylaminomethyl)phenyl]ethenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-amine?
The canonical SMILES for 3-but-1-en-2-yl-N-[1-[4-ethyl-2-(methylaminomethyl)phenyl]ethenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-amine is C=C(Nc1sc2c(c1C(=C)CC)CC(C)(C)CC2)c1ccc(CC)cc1CNC.
What is the InChIKey of 3-but-1-en-2-yl-N-[1-[4-ethyl-2-(methylaminomethyl)phenyl]ethenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-amine?
The InChIKey is MCCOMPGZANTECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2S/c1-8-17(3)24-22-15-26(5,6)13-12-23(22)29-25(24)28-18(4)21-11-10-19(9-2)14-20(21)16-27-7/h10-11,14,27-28H,3-4,8-9,12-13,15-16H2,1-2,5-7H3.
What are the key properties of 3-but-1-en-2-yl-N-[1-[4-ethyl-2-(methylaminomethyl)phenyl]ethenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-amine?
3-but-1-en-2-yl-N-[1-[4-ethyl-2-(methylaminomethyl)phenyl]ethenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-amine has a molecular weight of 408.66 g/mol, XLogP of 7.05, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-1-en-2-yl-N-[1-[4-ethyl-2-(methylaminomethyl)phenyl]ethenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-amine is sourced from PubChem (CID 130240192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).