3,5-dimethyl-1-benzothiophene;ethane;4-methylchromen-2-one;quinoxaline

C30H30N2O2S — CID 143043124

IUPAC3,5-dimethyl-1-benzothiophene;ethane;4-methylchromen-2-one;quinoxaline
SMILESCC.Cc1cc(=O)oc2ccccc12.Cc1ccc2scc(C)c2c1.c1ccc2nccnc2c1
InChIInChI=1S/C10H8O2.C10H10S.C8H6N2.C2H6/c1-7-6-10(11)12-9-5-3-2-4-8(7)9;1-7-3-4-10-9(5-7)8(2)6-11-10;1-2-4-8-7(3-1)9-5-6-10-8;1-2/h2-6H,1H3;3-6H,1-2H3;1-6H;1-2H3
InChIKeySKDWJUZNVYIJDO-UHFFFAOYSA-N
MW482.65 g/mol
LogP8.28
Rot. Bonds

About 3,5-dimethyl-1-benzothiophene;ethane;4-methylchromen-2-one;quinoxaline

3,5-dimethyl-1-benzothiophene;ethane;4-methylchromen-2-one;quinoxaline (PubChem CID 143043124) has the molecular formula C30H30N2O2S and a molecular weight of 482.65 g/mol. Its IUPAC name is 3,5-dimethyl-1-benzothiophene;ethane;4-methylchromen-2-one;quinoxaline.

Molecular Properties

Compound Name3,5-dimethyl-1-benzothiophene;ethane;4-methylchromen-2-one;quinoxaline
PubChem CID143043124
Molecular FormulaC30H30N2O2S
Molecular Weight482.65 g/mol
Exact Mass482.20
IUPAC Name3,5-dimethyl-1-benzothiophene;ethane;4-methylchromen-2-one;quinoxaline
SMILESCC.Cc1cc(=O)oc2ccccc12.Cc1ccc2scc(C)c2c1.c1ccc2nccnc2c1
InChIInChI=1S/C10H8O2.C10H10S.C8H6N2.C2H6/c1-7-6-10(11)12-9-5-3-2-4-8(7)9;1-7-3-4-10-9(5-7)8(2)6-11-10;1-2-4-8-7(3-1)9-5-6-10-8;1-2/h2-6H,1H3;3-6H,1-2H3;1-6H;1-2H3
InChIKeySKDWJUZNVYIJDO-UHFFFAOYSA-N
XLogP8.28
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.65
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-benzothiophene;ethane;4-methylchromen-2-one;quinoxaline?
The IUPAC name of 3,5-dimethyl-1-benzothiophene;ethane;4-methylchromen-2-one;quinoxaline (CID 143043124) is 3,5-dimethyl-1-benzothiophene;ethane;4-methylchromen-2-one;quinoxaline.
What is the SMILES notation for 3,5-dimethyl-1-benzothiophene;ethane;4-methylchromen-2-one;quinoxaline?
The canonical SMILES for 3,5-dimethyl-1-benzothiophene;ethane;4-methylchromen-2-one;quinoxaline is CC.Cc1cc(=O)oc2ccccc12.Cc1ccc2scc(C)c2c1.c1ccc2nccnc2c1.
What is the InChIKey of 3,5-dimethyl-1-benzothiophene;ethane;4-methylchromen-2-one;quinoxaline?
The InChIKey is SKDWJUZNVYIJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O2.C10H10S.C8H6N2.C2H6/c1-7-6-10(11)12-9-5-3-2-4-8(7)9;1-7-3-4-10-9(5-7)8(2)6-11-10;1-2-4-8-7(3-1)9-5-6-10-8;1-2/h2-6H,1H3;3-6H,1-2H3;1-6H;1-2H3.
What are the key properties of 3,5-dimethyl-1-benzothiophene;ethane;4-methylchromen-2-one;quinoxaline?
3,5-dimethyl-1-benzothiophene;ethane;4-methylchromen-2-one;quinoxaline has a molecular weight of 482.65 g/mol, XLogP of 8.28, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-benzothiophene;ethane;4-methylchromen-2-one;quinoxaline is sourced from PubChem (CID 143043124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).