4-[[8-(1-benzothiophen-2-yl)-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]quinoline

C30H27NOS — CID 91315784

IUPAC4-[[8-(1-benzothiophen-2-yl)-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]quinoline
SMILESCC1Cc2cc(-c3cc4ccccc4s3)ccc2OCCC1Cc1ccnc2ccccc12
InChIInChI=1S/C30H27NOS/c1-20-16-25-18-24(30-19-23-6-2-5-9-29(23)33-30)10-11-28(25)32-15-13-21(20)17-22-12-14-31-27-8-4-3-7-26(22)27/h2-12,14,18-21H,13,15-17H2,1H3
InChIKeyMIBYPNSOVBUJBI-UHFFFAOYSA-N
MW449.62 g/mol
LogP7.94
Rot. Bonds3

About 4-[[8-(1-benzothiophen-2-yl)-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]quinoline

4-[[8-(1-benzothiophen-2-yl)-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]quinoline (PubChem CID 91315784) has the molecular formula C30H27NOS and a molecular weight of 449.62 g/mol. Its IUPAC name is 4-[[8-(1-benzothiophen-2-yl)-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]quinoline.

Molecular Properties

Compound Name4-[[8-(1-benzothiophen-2-yl)-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]quinoline
PubChem CID91315784
Molecular FormulaC30H27NOS
Molecular Weight449.62 g/mol
Exact Mass449.18
IUPAC Name4-[[8-(1-benzothiophen-2-yl)-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]quinoline
SMILESCC1Cc2cc(-c3cc4ccccc4s3)ccc2OCCC1Cc1ccnc2ccccc12
InChIInChI=1S/C30H27NOS/c1-20-16-25-18-24(30-19-23-6-2-5-9-29(23)33-30)10-11-28(25)32-15-13-21(20)17-22-12-14-31-27-8-4-3-7-26(22)27/h2-12,14,18-21H,13,15-17H2,1H3
InChIKeyMIBYPNSOVBUJBI-UHFFFAOYSA-N
XLogP7.94
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.62
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[[8-(1-benzothiophen-2-yl)-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]quinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Foliglurax
CID 135565465
2-[2-[5-Methoxy-2-(4-methoxyphenyl)benzothiophen-3-yl]ethynyl]pyridine
CID 44142497
7-(1-benzothiophen-3-yl)-9-methyl-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 122180288
6-(3-Morpholinopropyl)-2-(thieno[3,2-c]pyridin-6-yl)-4H-chromen-4-one oxime
CID 137222229
7-[4-[4-(1-Benzothiophen-4-yl)piperazin-1-yl]butoxy]quinoline
CID 122172695
7-[3-[4-(1-Benzothiophen-4-yl)piperazin-1-yl]propoxy]quinoline
CID 122172696
4-[(E)-2-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]ethenyl]pyridine
CID 44202249
7-(1-benzothiophen-3-yl)-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 122180285
1-(4-Methoxyphenyl)-3-thiophen-2-ylbenzo[f][1,7]naphthyridine
CID 137652285
(E)-2-((4-methoxyphenyl)(4-styrylquinolin-6-yl)methyl)thiazole
CID 118324012
6-[3-[4-(1-Benzothiophen-4-yl)piperazin-1-yl]propoxy]quinoline
CID 155803095
6-[3-[4-(1-Benzothiophen-4-yl)piperazin-1-yl]propoxy]isoquinoline
CID 155803097

Frequently Asked Questions

What is the IUPAC name of 4-[[8-(1-benzothiophen-2-yl)-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]quinoline?
The IUPAC name of 4-[[8-(1-benzothiophen-2-yl)-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]quinoline (CID 91315784) is 4-[[8-(1-benzothiophen-2-yl)-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]quinoline.
What is the SMILES notation for 4-[[8-(1-benzothiophen-2-yl)-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]quinoline?
The canonical SMILES for 4-[[8-(1-benzothiophen-2-yl)-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]quinoline is CC1Cc2cc(-c3cc4ccccc4s3)ccc2OCCC1Cc1ccnc2ccccc12.
What is the InChIKey of 4-[[8-(1-benzothiophen-2-yl)-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]quinoline?
The InChIKey is MIBYPNSOVBUJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27NOS/c1-20-16-25-18-24(30-19-23-6-2-5-9-29(23)33-30)10-11-28(25)32-15-13-21(20)17-22-12-14-31-27-8-4-3-7-26(22)27/h2-12,14,18-21H,13,15-17H2,1H3.
What are the key properties of 4-[[8-(1-benzothiophen-2-yl)-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]quinoline?
4-[[8-(1-benzothiophen-2-yl)-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]quinoline has a molecular weight of 449.62 g/mol, XLogP of 7.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[8-(1-benzothiophen-2-yl)-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]quinoline is sourced from PubChem (CID 91315784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).