3-methyl-1-benzothiophene;4-methylchromen-2-one;quinoxaline

C27H22N2O2S — CID 143043140

IUPAC3-methyl-1-benzothiophene;4-methylchromen-2-one;quinoxaline
SMILESCc1cc(=O)oc2ccccc12.Cc1csc2ccccc12.c1ccc2nccnc2c1
InChIInChI=1S/C10H8O2.C9H8S.C8H6N2/c1-7-6-10(11)12-9-5-3-2-4-8(7)9;1-7-6-10-9-5-3-2-4-8(7)9;1-2-4-8-7(3-1)9-5-6-10-8/h2-6H,1H3;2-6H,1H3;1-6H
InChIKeyFTOYNOZPPADSLP-UHFFFAOYSA-N
MW438.55 g/mol
LogP6.94
Rot. Bonds

About 3-methyl-1-benzothiophene;4-methylchromen-2-one;quinoxaline

3-methyl-1-benzothiophene;4-methylchromen-2-one;quinoxaline (PubChem CID 143043140) has the molecular formula C27H22N2O2S and a molecular weight of 438.55 g/mol. Its IUPAC name is 3-methyl-1-benzothiophene;4-methylchromen-2-one;quinoxaline.

Molecular Properties

Compound Name3-methyl-1-benzothiophene;4-methylchromen-2-one;quinoxaline
PubChem CID143043140
Molecular FormulaC27H22N2O2S
Molecular Weight438.55 g/mol
Exact Mass438.14
IUPAC Name3-methyl-1-benzothiophene;4-methylchromen-2-one;quinoxaline
SMILESCc1cc(=O)oc2ccccc12.Cc1csc2ccccc12.c1ccc2nccnc2c1
InChIInChI=1S/C10H8O2.C9H8S.C8H6N2/c1-7-6-10(11)12-9-5-3-2-4-8(7)9;1-7-6-10-9-5-3-2-4-8(7)9;1-2-4-8-7(3-1)9-5-6-10-8/h2-6H,1H3;2-6H,1H3;1-6H
InChIKeyFTOYNOZPPADSLP-UHFFFAOYSA-N
XLogP6.94
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.55
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-methyl-1-benzothiophene;4-methylchromen-2-one;quinoxaline 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

1-(4-Methoxyphenyl)-3-thiophen-2-ylbenzo[f][1,7]naphthyridine
CID 137652285
2-[2-Methoxy-6-(5-methylthiophen-2-yl)phenyl]quinoxaline
CID 134946897
6-Methyl-4-(quinoxalin-2-ylthiomethyl)chromen-2-one
CID 5003481
3-Thiophen-3-ylpyrano[3,2-c]quinolin-2-one
CID 156597499
2-[3-(2,2-Dimethylpropanoyloxy)-2-quinoxalin-2-yl-1-benzothiophen-6-yl]ethyl 2-methylbutanoate
CID 20702863
Tert-butyl (2-quinoxalin-2-yl-1-benzothiophen-3-yl) carbonate
CID 20702888
2-[3-[(2-Methylpropan-2-yl)oxycarbonyloxy]-2-quinoxalin-2-yl-1-benzothiophen-6-yl]ethyl 2-methylbutanoate
CID 20710210
2-[3-(Octoxymethoxy)-1-benzothiophen-2-yl]quinoxaline
CID 59946705
4-[[8-(1-benzothiophen-2-yl)-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]quinoline
CID 91315784
3,5-Dimethyl-1-benzothiophene;ethane;4-methylchromen-2-one;quinoxaline
CID 143043124
6-(1-benzothiophen-3-yl)-4-[(3E)-5,6-dimethyl-2-pyridin-2-ylhepta-1,3,5-trien-3-yl]oxyquinoline
CID 143092820
2-(3H-dibenzothiophen-3-id-4-yl)-4-phenylpyridine;2-(9,9-dimethyl-2H-xanthen-2-id-1-yl)pyridine;iridium
CID 153432980

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-benzothiophene;4-methylchromen-2-one;quinoxaline?
The IUPAC name of 3-methyl-1-benzothiophene;4-methylchromen-2-one;quinoxaline (CID 143043140) is 3-methyl-1-benzothiophene;4-methylchromen-2-one;quinoxaline.
What is the SMILES notation for 3-methyl-1-benzothiophene;4-methylchromen-2-one;quinoxaline?
The canonical SMILES for 3-methyl-1-benzothiophene;4-methylchromen-2-one;quinoxaline is Cc1cc(=O)oc2ccccc12.Cc1csc2ccccc12.c1ccc2nccnc2c1.
What is the InChIKey of 3-methyl-1-benzothiophene;4-methylchromen-2-one;quinoxaline?
The InChIKey is FTOYNOZPPADSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O2.C9H8S.C8H6N2/c1-7-6-10(11)12-9-5-3-2-4-8(7)9;1-7-6-10-9-5-3-2-4-8(7)9;1-2-4-8-7(3-1)9-5-6-10-8/h2-6H,1H3;2-6H,1H3;1-6H.
What are the key properties of 3-methyl-1-benzothiophene;4-methylchromen-2-one;quinoxaline?
3-methyl-1-benzothiophene;4-methylchromen-2-one;quinoxaline has a molecular weight of 438.55 g/mol, XLogP of 6.94, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-benzothiophene;4-methylchromen-2-one;quinoxaline is sourced from PubChem (CID 143043140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).