1-[2-[4-(azetidin-1-yl)-2-[[methyl(sulfanyl)amino]methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl]ethenol

C23H30N2OS2 — CID 130240361

IUPAC1-[2-[4-(azetidin-1-yl)-2-[[methyl(sulfanyl)amino]methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl]ethenol
SMILESC=C(O)c1c(-c2ccc(N3CCC3)cc2CN(C)S)sc2c1CC(C)(C)CC2
InChIInChI=1S/C23H30N2OS2/c1-15(26)21-19-13-23(2,3)9-8-20(19)28-22(21)18-7-6-17(25-10-5-11-25)12-16(18)14-24(4)27/h6-7,12,26-27H,1,5,8-11,13-14H2,2-4H3
InChIKeyMZVOTMIJJZUTMJ-UHFFFAOYSA-N
MW414.64 g/mol
LogP5.95
Rot. Bonds5

About 1-[2-[4-(azetidin-1-yl)-2-[[methyl(sulfanyl)amino]methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl]ethenol

1-[2-[4-(azetidin-1-yl)-2-[[methyl(sulfanyl)amino]methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl]ethenol (PubChem CID 130240361) has the molecular formula C23H30N2OS2 and a molecular weight of 414.64 g/mol. Its IUPAC name is 1-[2-[4-(azetidin-1-yl)-2-[[methyl(sulfanyl)amino]methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl]ethenol.

Molecular Properties

Compound Name1-[2-[4-(azetidin-1-yl)-2-[[methyl(sulfanyl)amino]methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl]ethenol
PubChem CID130240361
Molecular FormulaC23H30N2OS2
Molecular Weight414.64 g/mol
Exact Mass414.18
IUPAC Name1-[2-[4-(azetidin-1-yl)-2-[[methyl(sulfanyl)amino]methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl]ethenol
SMILESC=C(O)c1c(-c2ccc(N3CCC3)cc2CN(C)S)sc2c1CC(C)(C)CC2
InChIInChI=1S/C23H30N2OS2/c1-15(26)21-19-13-23(2,3)9-8-20(19)28-22(21)18-7-6-17(25-10-5-11-25)12-16(18)14-24(4)27/h6-7,12,26-27H,1,5,8-11,13-14H2,2-4H3
InChIKeyMZVOTMIJJZUTMJ-UHFFFAOYSA-N
XLogP5.95
TPSA26.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.64
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-(hydrazinylmethyl)-4-pyrrolidin-1-ylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403472
1-[5,5-dimethyl-2-[4-methyl-2-[(sulfanylamino)methyl]phenyl]-6,7-dihydro-4H-1-benzothiophen-3-yl]ethenol
CID 130239704
1-[5,5-dimethyl-2-[2-(2-sulfanylethyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-1-benzothiophen-3-yl]ethenol
CID 130239967
2-[4-(dimethylamino)-2-(hydrazinylmethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403455
2-[2-(hydrazinylmethyl)-4-(2-oxo-1-pyridinyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403847
2-[2-(hydrazinylmethyl)-4-methylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403293
5,5-dimethyl-2-[2-[[methyl(2-phenylethyl)amino]methyl]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399092
2-[4-cyano-2-[(sulfanylamino)methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 145031763
5,5-dimethyl-2-[2-[[methyl(3-methylbutyl)amino]methyl]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399128
2-[4-cyano-2-(hydroxymethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 145031631
tert-butyl 2-(2-formyl-4-pyrrolidin-1-ylphenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate;tert-butyl 2-[2-(hydroxymethyl)-4-pyrrolidin-1-ylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate;tert-butyl 2-(2-methoxycarbonyl-4-pyrrolidin-1-ylphenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate;methyl 2-bromo-5-pyrrolidin-1-ylbenzoate
CID 160573832
5,5-dimethyl-2-[2-(methylaminomethyl)-6-pyrrolidin-1-yl-3-pyridinyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399344

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(azetidin-1-yl)-2-[[methyl(sulfanyl)amino]methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl]ethenol?
The IUPAC name of 1-[2-[4-(azetidin-1-yl)-2-[[methyl(sulfanyl)amino]methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl]ethenol (CID 130240361) is 1-[2-[4-(azetidin-1-yl)-2-[[methyl(sulfanyl)amino]methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl]ethenol.
What is the SMILES notation for 1-[2-[4-(azetidin-1-yl)-2-[[methyl(sulfanyl)amino]methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl]ethenol?
The canonical SMILES for 1-[2-[4-(azetidin-1-yl)-2-[[methyl(sulfanyl)amino]methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl]ethenol is C=C(O)c1c(-c2ccc(N3CCC3)cc2CN(C)S)sc2c1CC(C)(C)CC2.
What is the InChIKey of 1-[2-[4-(azetidin-1-yl)-2-[[methyl(sulfanyl)amino]methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl]ethenol?
The InChIKey is MZVOTMIJJZUTMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2OS2/c1-15(26)21-19-13-23(2,3)9-8-20(19)28-22(21)18-7-6-17(25-10-5-11-25)12-16(18)14-24(4)27/h6-7,12,26-27H,1,5,8-11,13-14H2,2-4H3.
What are the key properties of 1-[2-[4-(azetidin-1-yl)-2-[[methyl(sulfanyl)amino]methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl]ethenol?
1-[2-[4-(azetidin-1-yl)-2-[[methyl(sulfanyl)amino]methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl]ethenol has a molecular weight of 414.64 g/mol, XLogP of 5.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(azetidin-1-yl)-2-[[methyl(sulfanyl)amino]methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl]ethenol is sourced from PubChem (CID 130240361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).