1,3-benzodioxole;1-benzothiophene;ethane;ethylbenzene;furan;1H-indole;3-methyl-1H-benzimidazol-2-one;2-methylpyrazine;2-methylpyridine;3-methylthieno[2,3-d][1,2]oxazole;naphthalene;propane;pyrimidine;quinoline

C118H182N10O5S2 — CID 159172799

IUPAC1,3-benzodioxole;1-benzothiophene;ethane;ethylbenzene;furan;1H-indole;3-methyl-1H-benzimidazol-2-one;2-methylpyrazine;2-methylpyridine;3-methylthieno[2,3-d][1,2]oxazole;naphthalene;propane;pyrimidine;quinoline
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CCC.CCc1ccccc1.Cc1ccccn1.Cc1cnccn1.Cc1noc2ccsc12.Cn1c(=O)[nH]c2ccccc21.c1ccc2[nH]ccc2c1.c1ccc2c(c1)OCO2.c1ccc2ccccc2c1.c1ccc2ncccc2c1.c1ccc2sccc2c1.c1ccoc1.c1cncnc1
InChIInChI=1S/C10H8.C9H7N.C8H8N2O.C8H7N.C8H6S.C8H10.C7H6O2.C6H5NOS.C6H7N.C5H6N2.C4H4N2.C4H4O.C3H8.16C2H6/c1-2-6-10-8-4-3-7-9(10)5-1;1-2-6-9-8(4-1)5-3-7-10-9;1-10-7-5-3-2-4-6(7)9-8(10)11;2*1-2-4-8-7(3-1)5-6-9-8;1-2-8-6-4-3-5-7-8;1-2-4-7-6(3-1)8-5-9-7;1-4-6-5(8-7-4)2-3-9-6;1-6-4-2-3-5-7-6;1-5-4-6-2-3-7-5;1-2-5-4-6-3-1;1-2-4-5-3-1;1-3-2;16*1-2/h1-8H;1-7H;2-5H,1H3,(H,9,11);1-6,9H;1-6H;3-7H,2H2,1H3;1-4H,5H2;2-3H,1H3;2-5H,1H3;2-4H,1H3;1-4H;1-4H;3H2,1-2H3;16*1-2H3
InChIKeyKLXBRVKZNVNVPP-UHFFFAOYSA-N
MW1884.95 g/mol
LogP38.64
Rot. Bonds1

About 1,3-benzodioxole;1-benzothiophene;ethane;ethylbenzene;furan;1H-indole;3-methyl-1H-benzimidazol-2-one;2-methylpyrazine;2-methylpyridine;3-methylthieno[2,3-d][1,2]oxazole;naphthalene;propane;pyrimidine;quinoline

1,3-benzodioxole;1-benzothiophene;ethane;ethylbenzene;furan;1H-indole;3-methyl-1H-benzimidazol-2-one;2-methylpyrazine;2-methylpyridine;3-methylthieno[2,3-d][1,2]oxazole;naphthalene;propane;pyrimidine;quinoline (PubChem CID 159172799) has the molecular formula C118H182N10O5S2 and a molecular weight of 1884.95 g/mol. Its IUPAC name is 1,3-benzodioxole;1-benzothiophene;ethane;ethylbenzene;furan;1H-indole;3-methyl-1H-benzimidazol-2-one;2-methylpyrazine;2-methylpyridine;3-methylthieno[2,3-d][1,2]oxazole;naphthalene;propane;pyrimidine;quinoline.

Molecular Properties

Compound Name1,3-benzodioxole;1-benzothiophene;ethane;ethylbenzene;furan;1H-indole;3-methyl-1H-benzimidazol-2-one;2-methylpyrazine;2-methylpyridine;3-methylthieno[2,3-d][1,2]oxazole;naphthalene;propane;pyrimidine;quinoline
PubChem CID159172799
Molecular FormulaC118H182N10O5S2
Molecular Weight1884.95 g/mol
Exact Mass1883.37
IUPAC Name1,3-benzodioxole;1-benzothiophene;ethane;ethylbenzene;furan;1H-indole;3-methyl-1H-benzimidazol-2-one;2-methylpyrazine;2-methylpyridine;3-methylthieno[2,3-d][1,2]oxazole;naphthalene;propane;pyrimidine;quinoline
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CCC.CCc1ccccc1.Cc1ccccn1.Cc1cnccn1.Cc1noc2ccsc12.Cn1c(=O)[nH]c2ccccc21.c1ccc2[nH]ccc2c1.c1ccc2c(c1)OCO2.c1ccc2ccccc2c1.c1ccc2ncccc2c1.c1ccc2sccc2c1.c1ccoc1.c1cncnc1
InChIInChI=1S/C10H8.C9H7N.C8H8N2O.C8H7N.C8H6S.C8H10.C7H6O2.C6H5NOS.C6H7N.C5H6N2.C4H4N2.C4H4O.C3H8.16C2H6/c1-2-6-10-8-4-3-7-9(10)5-1;1-2-6-9-8(4-1)5-3-7-10-9;1-10-7-5-3-2-4-6(7)9-8(10)11;2*1-2-4-8-7(3-1)5-6-9-8;1-2-8-6-4-3-5-7-8;1-2-4-7-6(3-1)8-5-9-7;1-4-6-5(8-7-4)2-3-9-6;1-6-4-2-3-5-7-6;1-5-4-6-2-3-7-5;1-2-5-4-6-3-1;1-2-4-5-3-1;1-3-2;16*1-2/h1-8H;1-7H;2-5H,1H3,(H,9,11);1-6,9H;1-6H;3-7H,2H2,1H3;1-4H,5H2;2-3H,1H3;2-5H,1H3;2-4H,1H3;1-4H;1-4H;3H2,1-2H3;16*1-2H3
InChIKeyKLXBRVKZNVNVPP-UHFFFAOYSA-N
XLogP38.64
TPSA188.55 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds1
Heavy Atoms135
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001884.95
LogP ≤ 538.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Analyze 1,3-benzodioxole;1-benzothiophene;ethane;ethylbenzene;furan;1H-indole;3-methyl-1H-benzimidazol-2-one;2-methylpyrazine;2-methylpyridine;3-methylthieno[2,3-d][1,2]oxazole;naphthalene;propane;pyrimidine;quinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxole;1-benzothiophene;ethane;ethylbenzene;furan;1H-indole;3-methyl-1H-benzimidazol-2-one;2-methylpyrazine;2-methylpyridine;3-methylthieno[2,3-d][1,2]oxazole;naphthalene;propane;pyrimidine;quinoline?
The IUPAC name of 1,3-benzodioxole;1-benzothiophene;ethane;ethylbenzene;furan;1H-indole;3-methyl-1H-benzimidazol-2-one;2-methylpyrazine;2-methylpyridine;3-methylthieno[2,3-d][1,2]oxazole;naphthalene;propane;pyrimidine;quinoline (CID 159172799) is 1,3-benzodioxole;1-benzothiophene;ethane;ethylbenzene;furan;1H-indole;3-methyl-1H-benzimidazol-2-one;2-methylpyrazine;2-methylpyridine;3-methylthieno[2,3-d][1,2]oxazole;naphthalene;propane;pyrimidine;quinoline.
What is the SMILES notation for 1,3-benzodioxole;1-benzothiophene;ethane;ethylbenzene;furan;1H-indole;3-methyl-1H-benzimidazol-2-one;2-methylpyrazine;2-methylpyridine;3-methylthieno[2,3-d][1,2]oxazole;naphthalene;propane;pyrimidine;quinoline?
The canonical SMILES for 1,3-benzodioxole;1-benzothiophene;ethane;ethylbenzene;furan;1H-indole;3-methyl-1H-benzimidazol-2-one;2-methylpyrazine;2-methylpyridine;3-methylthieno[2,3-d][1,2]oxazole;naphthalene;propane;pyrimidine;quinoline is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CCC.CCc1ccccc1.Cc1ccccn1.Cc1cnccn1.Cc1noc2ccsc12.Cn1c(=O)[nH]c2ccccc21.c1ccc2[nH]ccc2c1.c1ccc2c(c1)OCO2.c1ccc2ccccc2c1.c1ccc2ncccc2c1.c1ccc2sccc2c1.c1ccoc1.c1cncnc1.
What is the InChIKey of 1,3-benzodioxole;1-benzothiophene;ethane;ethylbenzene;furan;1H-indole;3-methyl-1H-benzimidazol-2-one;2-methylpyrazine;2-methylpyridine;3-methylthieno[2,3-d][1,2]oxazole;naphthalene;propane;pyrimidine;quinoline?
The InChIKey is KLXBRVKZNVNVPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8.C9H7N.C8H8N2O.C8H7N.C8H6S.C8H10.C7H6O2.C6H5NOS.C6H7N.C5H6N2.C4H4N2.C4H4O.C3H8.16C2H6/c1-2-6-10-8-4-3-7-9(10)5-1;1-2-6-9-8(4-1)5-3-7-10-9;1-10-7-5-3-2-4-6(7)9-8(10)11;2*1-2-4-8-7(3-1)5-6-9-8;1-2-8-6-4-3-5-7-8;1-2-4-7-6(3-1)8-5-9-7;1-4-6-5(8-7-4)2-3-9-6;1-6-4-2-3-5-7-6;1-5-4-6-2-3-7-5;1-2-5-4-6-3-1;1-2-4-5-3-1;1-3-2;16*1-2/h1-8H;1-7H;2-5H,1H3,(H,9,11);1-6,9H;1-6H;3-7H,2H2,1H3;1-4H,5H2;2-3H,1H3;2-5H,1H3;2-4H,1H3;1-4H;1-4H;3H2,1-2H3;16*1-2H3.
What are the key properties of 1,3-benzodioxole;1-benzothiophene;ethane;ethylbenzene;furan;1H-indole;3-methyl-1H-benzimidazol-2-one;2-methylpyrazine;2-methylpyridine;3-methylthieno[2,3-d][1,2]oxazole;naphthalene;propane;pyrimidine;quinoline?
1,3-benzodioxole;1-benzothiophene;ethane;ethylbenzene;furan;1H-indole;3-methyl-1H-benzimidazol-2-one;2-methylpyrazine;2-methylpyridine;3-methylthieno[2,3-d][1,2]oxazole;naphthalene;propane;pyrimidine;quinoline has a molecular weight of 1884.95 g/mol, XLogP of 38.64, 1 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxole;1-benzothiophene;ethane;ethylbenzene;furan;1H-indole;3-methyl-1H-benzimidazol-2-one;2-methylpyrazine;2-methylpyridine;3-methylthieno[2,3-d][1,2]oxazole;naphthalene;propane;pyrimidine;quinoline is sourced from PubChem (CID 159172799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).