3a,7a-dihydro-1H-benzimidazole;3a,7a-dihydro-1,3-benzothiazole;1,3-benzodioxole;1-benzofuran;1,3-benzoxazole;3H-1,3-benzoxazol-2-one;chromen-2-one;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indene;ethane;1H-indazole;3H-indazole;quinoline

C125H165N11O10S — CID 158349593

About 3a,7a-dihydro-1H-benzimidazole;3a,7a-dihydro-1,3-benzothiazole;1,3-benzodioxole;1-benzofuran;1,3-benzoxazole;3H-1,3-benzoxazol-2-one;chromen-2-one;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indene;ethane;1H-indazole;3H-indazole;quinoline

3a,7a-dihydro-1H-benzimidazole;3a,7a-dihydro-1,3-benzothiazole;1,3-benzodioxole;1-benzofuran;1,3-benzoxazole;3H-1,3-benzoxazol-2-one;chromen-2-one;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indene;ethane;1H-indazole;3H-indazole;quinoline (PubChem CID 158349593) has the molecular formula C125H165N11O10S and a molecular weight of 2013.83 g/mol. Its IUPAC name is 3a,7a-dihydro-1H-benzimidazole;3a,7a-dihydro-1,3-benzothiazole;1,3-benzodioxole;1-benzofuran;1,3-benzoxazole;3H-1,3-benzoxazol-2-one;chromen-2-one;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indene;ethane;1H-indazole;3H-indazole;quinoline.

Molecular Properties

• Compound Name: 3a,7a-dihydro-1H-benzimidazole;3a,7a-dihydro-1,3-benzothiazole;1,3-benzodioxole;1-benzofuran;1,3-benzoxazole;3H-1,3-benzoxazol-2-one;chromen-2-one;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indene;ethane;1H-indazole;3H-indazole;quinoline
• PubChem CID: 158349593
• Molecular Formula: C125H165N11O10S
• Molecular Weight: 2013.83 g/mol
• Exact Mass: 2012.25
• IUPAC Name: 3a,7a-dihydro-1H-benzimidazole;3a,7a-dihydro-1,3-benzothiazole;1,3-benzodioxole;1-benzofuran;1,3-benzoxazole;3H-1,3-benzoxazol-2-one;chromen-2-one;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indene;ethane;1H-indazole;3H-indazole;quinoline
• SMILES: C1=CC2N=CNC2C=C1.C1=CC2N=CSC2C=C1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.O=c1[nH]c2ccccc2o1.O=c1ccc2ccccc2o1.c1ccc2[nH]ncc2c1.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCO2.c1ccc2c(c1)CN=N2.c1ccc2c(c1)NCO2.c1ccc2c(c1)OCO2.c1ccc2ncccc2c1.c1ccc2occc2c1.c1ccc2ocnc2c1
• InChI: InChI=1S/C9H7N.C9H6O2.C9H10.C8H8O.C8H6O.C7H8N2.2C7H6N2.C7H5NO2.C7H7NO.C7H5NO.C7H7NS.C7H6O2.13C2H6/c1-2-6-9-8(4-1)5-3-7-10-9;10-9-6-5-7-3-1-2-4-8(7)11-9;1-2-5-9-7-3-6-8(9)4-1;2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;2*1-2-4-7-6(3-1)5-8-9-7;9-7-8-5-3-1-2-4-6(5)10-7;4*1-2-4-7-6(3-1)8-5-9-7;13*1-2/h1-7H;1-6H;1-2,4-5H,3,6-7H2;1-4H,5-6H2;1-6H;1-7H,(H,8,9);1-4H,5H2;1-5H,(H,8,9);1-4H,(H,8,9);1-4,8H,5H2;1-5H;1-7H;1-4H,5H2;13*1-2H3
• InChIKey: GSDNUWBPVQRHLJ-UHFFFAOYSA-N
• XLogP: 35.36
• TPSA: 267.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2013.83
LogP ≤ 5	35.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3a,7a-dihydro-1H-benzimidazole;3a,7a-dihydro-1,3-benzothiazole;1,3-benzodioxole;1-benzofuran;1,3-benzoxazole;3H-1,3-benzoxazol-2-one;chromen-2-one;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indene;ethane;1H-indazole;3H-indazole;quinoline?

The IUPAC name of 3a,7a-dihydro-1H-benzimidazole;3a,7a-dihydro-1,3-benzothiazole;1,3-benzodioxole;1-benzofuran;1,3-benzoxazole;3H-1,3-benzoxazol-2-one;chromen-2-one;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indene;ethane;1H-indazole;3H-indazole;quinoline (CID 158349593) is 3a,7a-dihydro-1H-benzimidazole;3a,7a-dihydro-1,3-benzothiazole;1,3-benzodioxole;1-benzofuran;1,3-benzoxazole;3H-1,3-benzoxazol-2-one;chromen-2-one;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indene;ethane;1H-indazole;3H-indazole;quinoline.

What is the SMILES notation for 3a,7a-dihydro-1H-benzimidazole;3a,7a-dihydro-1,3-benzothiazole;1,3-benzodioxole;1-benzofuran;1,3-benzoxazole;3H-1,3-benzoxazol-2-one;chromen-2-one;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indene;ethane;1H-indazole;3H-indazole;quinoline?

The canonical SMILES for 3a,7a-dihydro-1H-benzimidazole;3a,7a-dihydro-1,3-benzothiazole;1,3-benzodioxole;1-benzofuran;1,3-benzoxazole;3H-1,3-benzoxazol-2-one;chromen-2-one;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indene;ethane;1H-indazole;3H-indazole;quinoline is C1=CC2N=CNC2C=C1.C1=CC2N=CSC2C=C1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.O=c1[nH]c2ccccc2o1.O=c1ccc2ccccc2o1.c1ccc2[nH]ncc2c1.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCO2.c1ccc2c(c1)CN=N2.c1ccc2c(c1)NCO2.c1ccc2c(c1)OCO2.c1ccc2ncccc2c1.c1ccc2occc2c1.c1ccc2ocnc2c1.

What is the InChIKey of 3a,7a-dihydro-1H-benzimidazole;3a,7a-dihydro-1,3-benzothiazole;1,3-benzodioxole;1-benzofuran;1,3-benzoxazole;3H-1,3-benzoxazol-2-one;chromen-2-one;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indene;ethane;1H-indazole;3H-indazole;quinoline?

The InChIKey is GSDNUWBPVQRHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N.C9H6O2.C9H10.C8H8O.C8H6O.C7H8N2.2C7H6N2.C7H5NO2.C7H7NO.C7H5NO.C7H7NS.C7H6O2.13C2H6/c1-2-6-9-8(4-1)5-3-7-10-9;10-9-6-5-7-3-1-2-4-8(7)11-9;1-2-5-9-7-3-6-8(9)4-1;2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;2*1-2-4-7-6(3-1)5-8-9-7;9-7-8-5-3-1-2-4-6(5)10-7;4*1-2-4-7-6(3-1)8-5-9-7;13*1-2/h1-7H;1-6H;1-2,4-5H,3,6-7H2;1-4H,5-6H2;1-6H;1-7H,(H,8,9);1-4H,5H2;1-5H,(H,8,9);1-4H,(H,8,9);1-4,8H,5H2;1-5H;1-7H;1-4H,5H2;13*1-2H3.

What are the key properties of 3a,7a-dihydro-1H-benzimidazole;3a,7a-dihydro-1,3-benzothiazole;1,3-benzodioxole;1-benzofuran;1,3-benzoxazole;3H-1,3-benzoxazol-2-one;chromen-2-one;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indene;ethane;1H-indazole;3H-indazole;quinoline?

3a,7a-dihydro-1H-benzimidazole;3a,7a-dihydro-1,3-benzothiazole;1,3-benzodioxole;1-benzofuran;1,3-benzoxazole;3H-1,3-benzoxazol-2-one;chromen-2-one;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indene;ethane;1H-indazole;3H-indazole;quinoline has a molecular weight of 2013.83 g/mol, XLogP of 35.36, 0 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3a,7a-dihydro-1H-benzimidazole;3a,7a-dihydro-1,3-benzothiazole;1,3-benzodioxole;1-benzofuran;1,3-benzoxazole;3H-1,3-benzoxazol-2-one;chromen-2-one;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indene;ethane;1H-indazole;3H-indazole;quinoline is sourced from PubChem (CID 158349593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).