4-methyl-3H-1-benzofuran-2-one;7-methyl-3H-1-benzofuran-2-one;4-methyl-3H-1-benzothiophen-2-one;7-methyl-3H-1-benzothiophen-2-one;4-methyl-1,3-dihydrobenzimidazol-2-one;4-methyl-1,3-dihydroinden-2-one;4-methyl-1,3-dihydroindol-2-one;7-methyl-1,3-dihydroindol-2-one

C72H68N4O10S2 — CID 157114098

IUPAC4-methyl-3H-1-benzofuran-2-one;7-methyl-3H-1-benzofuran-2-one;4-methyl-3H-1-benzothiophen-2-one;7-methyl-3H-1-benzothiophen-2-one;4-methyl-1,3-dihydrobenzimidazol-2-one;4-methyl-1,3-dihydroinden-2-one;4-methyl-1,3-dihydroindol-2-one;7-methyl-1,3-dihydroindol-2-one
SMILESCc1cccc2[nH]c(=O)[nH]c12.Cc1cccc2c1CC(=O)C2.Cc1cccc2c1CC(=O)N2.Cc1cccc2c1CC(=O)O2.Cc1cccc2c1CC(=O)S2.Cc1cccc2c1NC(=O)C2.Cc1cccc2c1OC(=O)C2.Cc1cccc2c1SC(=O)C2
InChIInChI=1S/C10H10O.2C9H9NO.2C9H8O2.2C9H8OS.C8H8N2O/c1-7-3-2-4-8-5-9(11)6-10(7)8;1-6-3-2-4-8-7(6)5-9(11)10-8;1-6-3-2-4-7-5-8(11)10-9(6)7;1-6-3-2-4-8-7(6)5-9(10)11-8;1-6-3-2-4-7-5-8(10)11-9(6)7;1-6-3-2-4-8-7(6)5-9(10)11-8;1-6-3-2-4-7-5-8(10)11-9(6)7;1-5-3-2-4-6-7(5)10-8(11)9-6/h2-4H,5-6H2,1H3;2*2-4H,5H2,1H3,(H,10,11);4*2-4H,5H2,1H3;2-4H,1H3,(H2,9,10,11)
InChIKeyAHENSXDEEMIGBK-UHFFFAOYSA-N
MW1213.49 g/mol
LogP13.06
Rot. Bonds

About 4-methyl-3H-1-benzofuran-2-one;7-methyl-3H-1-benzofuran-2-one;4-methyl-3H-1-benzothiophen-2-one;7-methyl-3H-1-benzothiophen-2-one;4-methyl-1,3-dihydrobenzimidazol-2-one;4-methyl-1,3-dihydroinden-2-one;4-methyl-1,3-dihydroindol-2-one;7-methyl-1,3-dihydroindol-2-one

4-methyl-3H-1-benzofuran-2-one;7-methyl-3H-1-benzofuran-2-one;4-methyl-3H-1-benzothiophen-2-one;7-methyl-3H-1-benzothiophen-2-one;4-methyl-1,3-dihydrobenzimidazol-2-one;4-methyl-1,3-dihydroinden-2-one;4-methyl-1,3-dihydroindol-2-one;7-methyl-1,3-dihydroindol-2-one (PubChem CID 157114098) has the molecular formula C72H68N4O10S2 and a molecular weight of 1213.49 g/mol. Its IUPAC name is 4-methyl-3H-1-benzofuran-2-one;7-methyl-3H-1-benzofuran-2-one;4-methyl-3H-1-benzothiophen-2-one;7-methyl-3H-1-benzothiophen-2-one;4-methyl-1,3-dihydrobenzimidazol-2-one;4-methyl-1,3-dihydroinden-2-one;4-methyl-1,3-dihydroindol-2-one;7-methyl-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name4-methyl-3H-1-benzofuran-2-one;7-methyl-3H-1-benzofuran-2-one;4-methyl-3H-1-benzothiophen-2-one;7-methyl-3H-1-benzothiophen-2-one;4-methyl-1,3-dihydrobenzimidazol-2-one;4-methyl-1,3-dihydroinden-2-one;4-methyl-1,3-dihydroindol-2-one;7-methyl-1,3-dihydroindol-2-one
PubChem CID157114098
Molecular FormulaC72H68N4O10S2
Molecular Weight1213.49 g/mol
Exact Mass1212.44
IUPAC Name4-methyl-3H-1-benzofuran-2-one;7-methyl-3H-1-benzofuran-2-one;4-methyl-3H-1-benzothiophen-2-one;7-methyl-3H-1-benzothiophen-2-one;4-methyl-1,3-dihydrobenzimidazol-2-one;4-methyl-1,3-dihydroinden-2-one;4-methyl-1,3-dihydroindol-2-one;7-methyl-1,3-dihydroindol-2-one
SMILESCc1cccc2[nH]c(=O)[nH]c12.Cc1cccc2c1CC(=O)C2.Cc1cccc2c1CC(=O)N2.Cc1cccc2c1CC(=O)O2.Cc1cccc2c1CC(=O)S2.Cc1cccc2c1NC(=O)C2.Cc1cccc2c1OC(=O)C2.Cc1cccc2c1SC(=O)C2
InChIInChI=1S/C10H10O.2C9H9NO.2C9H8O2.2C9H8OS.C8H8N2O/c1-7-3-2-4-8-5-9(11)6-10(7)8;1-6-3-2-4-8-7(6)5-9(11)10-8;1-6-3-2-4-7-5-8(11)10-9(6)7;1-6-3-2-4-8-7(6)5-9(10)11-8;1-6-3-2-4-7-5-8(10)11-9(6)7;1-6-3-2-4-8-7(6)5-9(10)11-8;1-6-3-2-4-7-5-8(10)11-9(6)7;1-5-3-2-4-6-7(5)10-8(11)9-6/h2-4H,5-6H2,1H3;2*2-4H,5H2,1H3,(H,10,11);4*2-4H,5H2,1H3;2-4H,1H3,(H2,9,10,11)
InChIKeyAHENSXDEEMIGBK-UHFFFAOYSA-N
XLogP13.06
TPSA210.66 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001213.49
LogP ≤ 513.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-methyl-3H-1-benzofuran-2-one;7-methyl-3H-1-benzofuran-2-one;4-methyl-3H-1-benzothiophen-2-one;7-methyl-3H-1-benzothiophen-2-one;4-methyl-1,3-dihydrobenzimidazol-2-one;4-methyl-1,3-dihydroinden-2-one;4-methyl-1,3-dihydroindol-2-one;7-methyl-1,3-dihydroindol-2-one with MolForge

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Launch Full Analysis

Related Compounds

4-methyl-3H-1-benzofuran-2-one;7-methyl-3H-1-benzofuran-2-one;4-methyl-3H-1,3-benzothiazol-2-one;4-methyl-3H-1-benzothiophen-2-one;7-methyl-3H-1-benzothiophen-2-one;4-methyl-1,3-dihydrobenzimidazol-2-one;4-methyl-1,3-dihydroinden-2-one;4-methyl-1,3-dihydroindol-2-one;7-methyl-1,3-dihydroindol-2-one
CID 158535317
4-methyl-3H-1-benzofuran-2-one;7-methyl-3H-1-benzofuran-2-one;4-methyl-3H-1-benzothiophen-2-one;7-methyl-3H-1-benzothiophen-2-one;4-methyl-1,3-dihydroinden-2-one;4-methyl-1,3-dihydroindol-2-one;7-methyl-1,3-dihydroindol-2-one
CID 167569462

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3H-1-benzofuran-2-one;7-methyl-3H-1-benzofuran-2-one;4-methyl-3H-1-benzothiophen-2-one;7-methyl-3H-1-benzothiophen-2-one;4-methyl-1,3-dihydrobenzimidazol-2-one;4-methyl-1,3-dihydroinden-2-one;4-methyl-1,3-dihydroindol-2-one;7-methyl-1,3-dihydroindol-2-one?
The IUPAC name of 4-methyl-3H-1-benzofuran-2-one;7-methyl-3H-1-benzofuran-2-one;4-methyl-3H-1-benzothiophen-2-one;7-methyl-3H-1-benzothiophen-2-one;4-methyl-1,3-dihydrobenzimidazol-2-one;4-methyl-1,3-dihydroinden-2-one;4-methyl-1,3-dihydroindol-2-one;7-methyl-1,3-dihydroindol-2-one (CID 157114098) is 4-methyl-3H-1-benzofuran-2-one;7-methyl-3H-1-benzofuran-2-one;4-methyl-3H-1-benzothiophen-2-one;7-methyl-3H-1-benzothiophen-2-one;4-methyl-1,3-dihydrobenzimidazol-2-one;4-methyl-1,3-dihydroinden-2-one;4-methyl-1,3-dihydroindol-2-one;7-methyl-1,3-dihydroindol-2-one.
What is the SMILES notation for 4-methyl-3H-1-benzofuran-2-one;7-methyl-3H-1-benzofuran-2-one;4-methyl-3H-1-benzothiophen-2-one;7-methyl-3H-1-benzothiophen-2-one;4-methyl-1,3-dihydrobenzimidazol-2-one;4-methyl-1,3-dihydroinden-2-one;4-methyl-1,3-dihydroindol-2-one;7-methyl-1,3-dihydroindol-2-one?
The canonical SMILES for 4-methyl-3H-1-benzofuran-2-one;7-methyl-3H-1-benzofuran-2-one;4-methyl-3H-1-benzothiophen-2-one;7-methyl-3H-1-benzothiophen-2-one;4-methyl-1,3-dihydrobenzimidazol-2-one;4-methyl-1,3-dihydroinden-2-one;4-methyl-1,3-dihydroindol-2-one;7-methyl-1,3-dihydroindol-2-one is Cc1cccc2[nH]c(=O)[nH]c12.Cc1cccc2c1CC(=O)C2.Cc1cccc2c1CC(=O)N2.Cc1cccc2c1CC(=O)O2.Cc1cccc2c1CC(=O)S2.Cc1cccc2c1NC(=O)C2.Cc1cccc2c1OC(=O)C2.Cc1cccc2c1SC(=O)C2.
What is the InChIKey of 4-methyl-3H-1-benzofuran-2-one;7-methyl-3H-1-benzofuran-2-one;4-methyl-3H-1-benzothiophen-2-one;7-methyl-3H-1-benzothiophen-2-one;4-methyl-1,3-dihydrobenzimidazol-2-one;4-methyl-1,3-dihydroinden-2-one;4-methyl-1,3-dihydroindol-2-one;7-methyl-1,3-dihydroindol-2-one?
The InChIKey is AHENSXDEEMIGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O.2C9H9NO.2C9H8O2.2C9H8OS.C8H8N2O/c1-7-3-2-4-8-5-9(11)6-10(7)8;1-6-3-2-4-8-7(6)5-9(11)10-8;1-6-3-2-4-7-5-8(11)10-9(6)7;1-6-3-2-4-8-7(6)5-9(10)11-8;1-6-3-2-4-7-5-8(10)11-9(6)7;1-6-3-2-4-8-7(6)5-9(10)11-8;1-6-3-2-4-7-5-8(10)11-9(6)7;1-5-3-2-4-6-7(5)10-8(11)9-6/h2-4H,5-6H2,1H3;2*2-4H,5H2,1H3,(H,10,11);4*2-4H,5H2,1H3;2-4H,1H3,(H2,9,10,11).
What are the key properties of 4-methyl-3H-1-benzofuran-2-one;7-methyl-3H-1-benzofuran-2-one;4-methyl-3H-1-benzothiophen-2-one;7-methyl-3H-1-benzothiophen-2-one;4-methyl-1,3-dihydrobenzimidazol-2-one;4-methyl-1,3-dihydroinden-2-one;4-methyl-1,3-dihydroindol-2-one;7-methyl-1,3-dihydroindol-2-one?
4-methyl-3H-1-benzofuran-2-one;7-methyl-3H-1-benzofuran-2-one;4-methyl-3H-1-benzothiophen-2-one;7-methyl-3H-1-benzothiophen-2-one;4-methyl-1,3-dihydrobenzimidazol-2-one;4-methyl-1,3-dihydroinden-2-one;4-methyl-1,3-dihydroindol-2-one;7-methyl-1,3-dihydroindol-2-one has a molecular weight of 1213.49 g/mol, XLogP of 13.06, 0 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3H-1-benzofuran-2-one;7-methyl-3H-1-benzofuran-2-one;4-methyl-3H-1-benzothiophen-2-one;7-methyl-3H-1-benzothiophen-2-one;4-methyl-1,3-dihydrobenzimidazol-2-one;4-methyl-1,3-dihydroinden-2-one;4-methyl-1,3-dihydroindol-2-one;7-methyl-1,3-dihydroindol-2-one is sourced from PubChem (CID 157114098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).