4-ethyl-N-(3-ethyl-4-prop-1-en-2-ylphenyl)-3,4,7,7-tetramethyl-N-(2-methylpropyl)-5,6-dihydro-1-benzothiophen-2-amine

C29H43NS — CID 146385089

IUPAC4-ethyl-N-(3-ethyl-4-prop-1-en-2-ylphenyl)-3,4,7,7-tetramethyl-N-(2-methylpropyl)-5,6-dihydro-1-benzothiophen-2-amine
SMILESC=C(C)c1ccc(N(CC(C)C)c2sc3c(c2C)C(C)(CC)CCC3(C)C)cc1CC
InChIInChI=1S/C29H43NS/c1-11-22-17-23(13-14-24(22)20(5)6)30(18-19(3)4)27-21(7)25-26(31-27)28(8,9)15-16-29(25,10)12-2/h13-14,17,19H,5,11-12,15-16,18H2,1-4,6-10H3
InChIKeyYBRGXWLUFKAROT-UHFFFAOYSA-N
MW437.74 g/mol
LogP9.19
Rot. Bonds7

About 4-ethyl-N-(3-ethyl-4-prop-1-en-2-ylphenyl)-3,4,7,7-tetramethyl-N-(2-methylpropyl)-5,6-dihydro-1-benzothiophen-2-amine

4-ethyl-N-(3-ethyl-4-prop-1-en-2-ylphenyl)-3,4,7,7-tetramethyl-N-(2-methylpropyl)-5,6-dihydro-1-benzothiophen-2-amine (PubChem CID 146385089) has the molecular formula C29H43NS and a molecular weight of 437.74 g/mol. Its IUPAC name is 4-ethyl-N-(3-ethyl-4-prop-1-en-2-ylphenyl)-3,4,7,7-tetramethyl-N-(2-methylpropyl)-5,6-dihydro-1-benzothiophen-2-amine.

Molecular Properties

Compound Name4-ethyl-N-(3-ethyl-4-prop-1-en-2-ylphenyl)-3,4,7,7-tetramethyl-N-(2-methylpropyl)-5,6-dihydro-1-benzothiophen-2-amine
PubChem CID146385089
Molecular FormulaC29H43NS
Molecular Weight437.74 g/mol
Exact Mass437.31
IUPAC Name4-ethyl-N-(3-ethyl-4-prop-1-en-2-ylphenyl)-3,4,7,7-tetramethyl-N-(2-methylpropyl)-5,6-dihydro-1-benzothiophen-2-amine
SMILESC=C(C)c1ccc(N(CC(C)C)c2sc3c(c2C)C(C)(CC)CCC3(C)C)cc1CC
InChIInChI=1S/C29H43NS/c1-11-22-17-23(13-14-24(22)20(5)6)30(18-19(3)4)27-21(7)25-26(31-27)28(8,9)15-16-29(25,10)12-2/h13-14,17,19H,5,11-12,15-16,18H2,1-4,6-10H3
InChIKeyYBRGXWLUFKAROT-UHFFFAOYSA-N
XLogP9.19
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.74
LogP ≤ 59.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-(3-ethyl-4-prop-1-en-2-ylphenyl)-3,4,7,7-tetramethyl-N-(2-methylpropyl)-5,6-dihydro-1-benzothiophen-2-amine?
The IUPAC name of 4-ethyl-N-(3-ethyl-4-prop-1-en-2-ylphenyl)-3,4,7,7-tetramethyl-N-(2-methylpropyl)-5,6-dihydro-1-benzothiophen-2-amine (CID 146385089) is 4-ethyl-N-(3-ethyl-4-prop-1-en-2-ylphenyl)-3,4,7,7-tetramethyl-N-(2-methylpropyl)-5,6-dihydro-1-benzothiophen-2-amine.
What is the SMILES notation for 4-ethyl-N-(3-ethyl-4-prop-1-en-2-ylphenyl)-3,4,7,7-tetramethyl-N-(2-methylpropyl)-5,6-dihydro-1-benzothiophen-2-amine?
The canonical SMILES for 4-ethyl-N-(3-ethyl-4-prop-1-en-2-ylphenyl)-3,4,7,7-tetramethyl-N-(2-methylpropyl)-5,6-dihydro-1-benzothiophen-2-amine is C=C(C)c1ccc(N(CC(C)C)c2sc3c(c2C)C(C)(CC)CCC3(C)C)cc1CC.
What is the InChIKey of 4-ethyl-N-(3-ethyl-4-prop-1-en-2-ylphenyl)-3,4,7,7-tetramethyl-N-(2-methylpropyl)-5,6-dihydro-1-benzothiophen-2-amine?
The InChIKey is YBRGXWLUFKAROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43NS/c1-11-22-17-23(13-14-24(22)20(5)6)30(18-19(3)4)27-21(7)25-26(31-27)28(8,9)15-16-29(25,10)12-2/h13-14,17,19H,5,11-12,15-16,18H2,1-4,6-10H3.
What are the key properties of 4-ethyl-N-(3-ethyl-4-prop-1-en-2-ylphenyl)-3,4,7,7-tetramethyl-N-(2-methylpropyl)-5,6-dihydro-1-benzothiophen-2-amine?
4-ethyl-N-(3-ethyl-4-prop-1-en-2-ylphenyl)-3,4,7,7-tetramethyl-N-(2-methylpropyl)-5,6-dihydro-1-benzothiophen-2-amine has a molecular weight of 437.74 g/mol, XLogP of 9.19, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-(3-ethyl-4-prop-1-en-2-ylphenyl)-3,4,7,7-tetramethyl-N-(2-methylpropyl)-5,6-dihydro-1-benzothiophen-2-amine is sourced from PubChem (CID 146385089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).