1H-benzimidazole;1,3-benzodioxole;1,3-benzothiazole;1,3-benzoxazole;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;6,7-dihydro-5H-cyclopenta[b]pyridine;6,7-dihydro-5H-cyclopenta[c]pyridine;2,3-dihydro-1H-indene;2,3-dihydro-1H-indole;ethane;1H-indazole

C128H213N9O4S2 — CID 157073439

IUPAC1H-benzimidazole;1,3-benzodioxole;1,3-benzothiazole;1,3-benzoxazole;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;6,7-dihydro-5H-cyclopenta[b]pyridine;6,7-dihydro-5H-cyclopenta[c]pyridine;2,3-dihydro-1H-indene;2,3-dihydro-1H-indole;ethane;1H-indazole
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1cc2c(cn1)CCC2.c1ccc2[nH]cnc2c1.c1ccc2[nH]ncc2c1.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCN2.c1ccc2c(c1)CCO2.c1ccc2c(c1)CCS2.c1ccc2c(c1)OCO2.c1ccc2ocnc2c1.c1ccc2scnc2c1.c1cnc2c(c1)CCC2
InChIInChI=1S/C9H10.3C8H9N.C8H8O.C8H8S.2C7H6N2.C7H5NO.C7H5NS.C7H6O2.22C2H6/c1-2-5-9-7-3-6-8(9)4-1;1-3-7-4-2-6-9-8(7)5-1;1-2-7-4-5-9-6-8(7)3-1;3*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;3*1-2-4-7-6(3-1)8-5-9-7;22*1-2/h1-2,4-5H,3,6-7H2;2,4,6H,1,3,5H2;4-6H,1-3H2;1-4,9H,5-6H2;2*1-4H,5-6H2;2*1-5H,(H,8,9);2*1-5H;1-4H,5H2;22*1-2H3
InChIKeyACRSLUIGJXNGSO-UHFFFAOYSA-N
MW2006.30 g/mol
LogP42.17
Rot. Bonds

About 1H-benzimidazole;1,3-benzodioxole;1,3-benzothiazole;1,3-benzoxazole;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;6,7-dihydro-5H-cyclopenta[b]pyridine;6,7-dihydro-5H-cyclopenta[c]pyridine;2,3-dihydro-1H-indene;2,3-dihydro-1H-indole;ethane;1H-indazole

1H-benzimidazole;1,3-benzodioxole;1,3-benzothiazole;1,3-benzoxazole;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;6,7-dihydro-5H-cyclopenta[b]pyridine;6,7-dihydro-5H-cyclopenta[c]pyridine;2,3-dihydro-1H-indene;2,3-dihydro-1H-indole;ethane;1H-indazole (PubChem CID 157073439) has the molecular formula C128H213N9O4S2 and a molecular weight of 2006.30 g/mol. Its IUPAC name is 1H-benzimidazole;1,3-benzodioxole;1,3-benzothiazole;1,3-benzoxazole;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;6,7-dihydro-5H-cyclopenta[b]pyridine;6,7-dihydro-5H-cyclopenta[c]pyridine;2,3-dihydro-1H-indene;2,3-dihydro-1H-indole;ethane;1H-indazole.

Molecular Properties

Compound Name1H-benzimidazole;1,3-benzodioxole;1,3-benzothiazole;1,3-benzoxazole;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;6,7-dihydro-5H-cyclopenta[b]pyridine;6,7-dihydro-5H-cyclopenta[c]pyridine;2,3-dihydro-1H-indene;2,3-dihydro-1H-indole;ethane;1H-indazole
PubChem CID157073439
Molecular FormulaC128H213N9O4S2
Molecular Weight2006.30 g/mol
Exact Mass2004.62
IUPAC Name1H-benzimidazole;1,3-benzodioxole;1,3-benzothiazole;1,3-benzoxazole;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;6,7-dihydro-5H-cyclopenta[b]pyridine;6,7-dihydro-5H-cyclopenta[c]pyridine;2,3-dihydro-1H-indene;2,3-dihydro-1H-indole;ethane;1H-indazole
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1cc2c(cn1)CCC2.c1ccc2[nH]cnc2c1.c1ccc2[nH]ncc2c1.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCN2.c1ccc2c(c1)CCO2.c1ccc2c(c1)CCS2.c1ccc2c(c1)OCO2.c1ccc2ocnc2c1.c1ccc2scnc2c1.c1cnc2c(c1)CCC2
InChIInChI=1S/C9H10.3C8H9N.C8H8O.C8H8S.2C7H6N2.C7H5NO.C7H5NS.C7H6O2.22C2H6/c1-2-5-9-7-3-6-8(9)4-1;1-3-7-4-2-6-9-8(7)5-1;1-2-7-4-5-9-6-8(7)3-1;3*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;3*1-2-4-7-6(3-1)8-5-9-7;22*1-2/h1-2,4-5H,3,6-7H2;2,4,6H,1,3,5H2;4-6H,1-3H2;1-4,9H,5-6H2;2*1-4H,5-6H2;2*1-5H,(H,8,9);2*1-5H;1-4H,5H2;22*1-2H3
InChIKeyACRSLUIGJXNGSO-UHFFFAOYSA-N
XLogP42.17
TPSA161.78 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds
Heavy Atoms143
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002006.30
LogP ≤ 542.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 1H-benzimidazole;1,3-benzodioxole;1,3-benzothiazole;1,3-benzoxazole;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;6,7-dihydro-5H-cyclopenta[b]pyridine;6,7-dihydro-5H-cyclopenta[c]pyridine;2,3-dihydro-1H-indene;2,3-dihydro-1H-indole;ethane;1H-indazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazole;1,3-benzodioxole;1,3-benzothiazole;1,3-benzoxazole;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;6,7-dihydro-5H-cyclopenta[b]pyridine;6,7-dihydro-5H-cyclopenta[c]pyridine;2,3-dihydro-1H-indene;2,3-dihydro-1H-indole;ethane;1H-indazole?
The IUPAC name of 1H-benzimidazole;1,3-benzodioxole;1,3-benzothiazole;1,3-benzoxazole;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;6,7-dihydro-5H-cyclopenta[b]pyridine;6,7-dihydro-5H-cyclopenta[c]pyridine;2,3-dihydro-1H-indene;2,3-dihydro-1H-indole;ethane;1H-indazole (CID 157073439) is 1H-benzimidazole;1,3-benzodioxole;1,3-benzothiazole;1,3-benzoxazole;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;6,7-dihydro-5H-cyclopenta[b]pyridine;6,7-dihydro-5H-cyclopenta[c]pyridine;2,3-dihydro-1H-indene;2,3-dihydro-1H-indole;ethane;1H-indazole.
What is the SMILES notation for 1H-benzimidazole;1,3-benzodioxole;1,3-benzothiazole;1,3-benzoxazole;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;6,7-dihydro-5H-cyclopenta[b]pyridine;6,7-dihydro-5H-cyclopenta[c]pyridine;2,3-dihydro-1H-indene;2,3-dihydro-1H-indole;ethane;1H-indazole?
The canonical SMILES for 1H-benzimidazole;1,3-benzodioxole;1,3-benzothiazole;1,3-benzoxazole;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;6,7-dihydro-5H-cyclopenta[b]pyridine;6,7-dihydro-5H-cyclopenta[c]pyridine;2,3-dihydro-1H-indene;2,3-dihydro-1H-indole;ethane;1H-indazole is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1cc2c(cn1)CCC2.c1ccc2[nH]cnc2c1.c1ccc2[nH]ncc2c1.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCN2.c1ccc2c(c1)CCO2.c1ccc2c(c1)CCS2.c1ccc2c(c1)OCO2.c1ccc2ocnc2c1.c1ccc2scnc2c1.c1cnc2c(c1)CCC2.
What is the InChIKey of 1H-benzimidazole;1,3-benzodioxole;1,3-benzothiazole;1,3-benzoxazole;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;6,7-dihydro-5H-cyclopenta[b]pyridine;6,7-dihydro-5H-cyclopenta[c]pyridine;2,3-dihydro-1H-indene;2,3-dihydro-1H-indole;ethane;1H-indazole?
The InChIKey is ACRSLUIGJXNGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10.3C8H9N.C8H8O.C8H8S.2C7H6N2.C7H5NO.C7H5NS.C7H6O2.22C2H6/c1-2-5-9-7-3-6-8(9)4-1;1-3-7-4-2-6-9-8(7)5-1;1-2-7-4-5-9-6-8(7)3-1;3*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;3*1-2-4-7-6(3-1)8-5-9-7;22*1-2/h1-2,4-5H,3,6-7H2;2,4,6H,1,3,5H2;4-6H,1-3H2;1-4,9H,5-6H2;2*1-4H,5-6H2;2*1-5H,(H,8,9);2*1-5H;1-4H,5H2;22*1-2H3.
What are the key properties of 1H-benzimidazole;1,3-benzodioxole;1,3-benzothiazole;1,3-benzoxazole;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;6,7-dihydro-5H-cyclopenta[b]pyridine;6,7-dihydro-5H-cyclopenta[c]pyridine;2,3-dihydro-1H-indene;2,3-dihydro-1H-indole;ethane;1H-indazole?
1H-benzimidazole;1,3-benzodioxole;1,3-benzothiazole;1,3-benzoxazole;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;6,7-dihydro-5H-cyclopenta[b]pyridine;6,7-dihydro-5H-cyclopenta[c]pyridine;2,3-dihydro-1H-indene;2,3-dihydro-1H-indole;ethane;1H-indazole has a molecular weight of 2006.30 g/mol, XLogP of 42.17, 0 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazole;1,3-benzodioxole;1,3-benzothiazole;1,3-benzoxazole;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;6,7-dihydro-5H-cyclopenta[b]pyridine;6,7-dihydro-5H-cyclopenta[c]pyridine;2,3-dihydro-1H-indene;2,3-dihydro-1H-indole;ethane;1H-indazole is sourced from PubChem (CID 157073439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).