1-(1-benzothiophen-3-yl)-3-[(1S,3Z,6S)-9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propan-1-ol;sulfane

C29H34N2OS3 — CID 160746034

IUPAC1-(1-benzothiophen-3-yl)-3-[(1S,3Z,6S)-9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propan-1-ol;sulfane
SMILESOC(CCN1C[C@@H]2C/C=C\C[C@H]1CN2c1ccc2ccccc2c1)c1csc2ccccc12.S.S
InChIInChI=1S/C29H30N2OS.2H2S/c32-28(27-20-33-29-12-6-5-11-26(27)29)15-16-30-18-25-10-4-3-9-24(30)19-31(25)23-14-13-21-7-1-2-8-22(21)17-23;;/h1-8,11-14,17,20,24-25,28,32H,9-10,15-16,18-19H2;2*1H2/b4-3-;;/t24-,25-,28?;;/m0../s1
InChIKeyRWEWKVFFKKTRQY-WXRCCQIYSA-N
MW522.81 g/mol
LogP6.61
Rot. Bonds5

About 1-(1-benzothiophen-3-yl)-3-[(1S,3Z,6S)-9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propan-1-ol;sulfane

1-(1-benzothiophen-3-yl)-3-[(1S,3Z,6S)-9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propan-1-ol;sulfane (PubChem CID 160746034) has the molecular formula C29H34N2OS3 and a molecular weight of 522.81 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-yl)-3-[(1S,3Z,6S)-9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propan-1-ol;sulfane.

Molecular Properties

Compound Name1-(1-benzothiophen-3-yl)-3-[(1S,3Z,6S)-9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propan-1-ol;sulfane
PubChem CID160746034
Molecular FormulaC29H34N2OS3
Molecular Weight522.81 g/mol
Exact Mass522.18
IUPAC Name1-(1-benzothiophen-3-yl)-3-[(1S,3Z,6S)-9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propan-1-ol;sulfane
SMILESOC(CCN1C[C@@H]2C/C=C\C[C@H]1CN2c1ccc2ccccc2c1)c1csc2ccccc12.S.S
InChIInChI=1S/C29H30N2OS.2H2S/c32-28(27-20-33-29-12-6-5-11-26(27)29)15-16-30-18-25-10-4-3-9-24(30)19-31(25)23-14-13-21-7-1-2-8-22(21)17-23;;/h1-8,11-14,17,20,24-25,28,32H,9-10,15-16,18-19H2;2*1H2/b4-3-;;/t24-,25-,28?;;/m0../s1
InChIKeyRWEWKVFFKKTRQY-WXRCCQIYSA-N
XLogP6.61
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.81
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-(1-benzothiophen-3-yl)-3-[(1S,3Z,6S)-9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propan-1-ol;sulfane with MolForge

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Related Compounds

1-(1-benzothiophen-3-yl)-3-(4-quinolin-6-ylpiperazin-1-yl)propan-1-ol
CID 10179327
(3Z)-7-(2,3-dihydro-1H-inden-2-yl)-9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-ene
CID 69234389
1-(9H-carbazol-4-yloxy)-3-[(3Z)-9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propan-2-ol
CID 69234385
1-(1-benzothiophen-3-yl)-3-sulfanylpropan-1-ol
CID 116831065
(1S)-2-amino-1-(1-benzothiophen-3-yl)ethanol
CID 94550197
methyl 6-[4-[3-(1-benzothiophen-3-yl)-3-hydroxypropyl]piperazin-1-yl]-1H-indole-2-carboxylate
CID 151416469
3-(1-benzothiophen-3-yl)-3-hydroxypropanal
CID 114795243
1-(1-benzothiophen-3-yl)hex-5-en-1-ol
CID 115804490
methyl 7-chloro-4-[3-[(1R,3Z,6S)-9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propoxy]-1H-indole-2-carboxylate
CID 143584924
1-(1-benzothiophen-3-yl)-2-(1-methylimidazol-2-yl)ethanol
CID 79744320
methanol;methyl 7-chloro-4-[3-[(1R,3Z,6S)-9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propoxy]-1H-indole-2-carboxylate
CID 143584923
1-(1-benzothiophen-3-yl)-2-(1,3-thiazol-2-yl)ethanol
CID 79823876

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-yl)-3-[(1S,3Z,6S)-9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propan-1-ol;sulfane?
The IUPAC name of 1-(1-benzothiophen-3-yl)-3-[(1S,3Z,6S)-9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propan-1-ol;sulfane (CID 160746034) is 1-(1-benzothiophen-3-yl)-3-[(1S,3Z,6S)-9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propan-1-ol;sulfane.
What is the SMILES notation for 1-(1-benzothiophen-3-yl)-3-[(1S,3Z,6S)-9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propan-1-ol;sulfane?
The canonical SMILES for 1-(1-benzothiophen-3-yl)-3-[(1S,3Z,6S)-9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propan-1-ol;sulfane is OC(CCN1C[C@@H]2C/C=C\C[C@H]1CN2c1ccc2ccccc2c1)c1csc2ccccc12.S.S.
What is the InChIKey of 1-(1-benzothiophen-3-yl)-3-[(1S,3Z,6S)-9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propan-1-ol;sulfane?
The InChIKey is RWEWKVFFKKTRQY-WXRCCQIYSA-N. The full InChI is InChI=1S/C29H30N2OS.2H2S/c32-28(27-20-33-29-12-6-5-11-26(27)29)15-16-30-18-25-10-4-3-9-24(30)19-31(25)23-14-13-21-7-1-2-8-22(21)17-23;;/h1-8,11-14,17,20,24-25,28,32H,9-10,15-16,18-19H2;2*1H2/b4-3-;;/t24-,25-,28?;;/m0../s1.
What are the key properties of 1-(1-benzothiophen-3-yl)-3-[(1S,3Z,6S)-9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propan-1-ol;sulfane?
1-(1-benzothiophen-3-yl)-3-[(1S,3Z,6S)-9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propan-1-ol;sulfane has a molecular weight of 522.81 g/mol, XLogP of 6.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-yl)-3-[(1S,3Z,6S)-9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propan-1-ol;sulfane is sourced from PubChem (CID 160746034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).