1H-benzimidazole;4H-1,3-benzodioxine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;ethane;1H-indole;1,2,3,4-tetrahydroquinoline;[1,3]thiazolo[4,5-d]pyridazine

C69H97N7O3S2 — CID 159329245

IUPAC1H-benzimidazole;4H-1,3-benzodioxine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;ethane;1H-indole;1,2,3,4-tetrahydroquinoline;[1,3]thiazolo[4,5-d]pyridazine
SMILESCC.CC.CC.CC.CC.CC.CC.c1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCCS2.c1ccc2c(c1)COCO2.c1nc2cnncc2s1
InChIInChI=1S/C9H11N.C9H10O.C9H10S.C8H7N.C8H8O2.C7H6N2.C5H3N3S.7C2H6/c3*1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-7(3-1)5-9-6-10-8;1-2-4-7-6(3-1)8-5-9-7;1-4-5(2-8-7-1)9-3-6-4;7*1-2/h1-2,4,6,10H,3,5,7H2;2*1-2,4,6H,3,5,7H2;1-6,9H;1-4H,5-6H2;1-5H,(H,8,9);1-3H;7*1-2H3
InChIKeyLETMLXKAUAIZSN-UHFFFAOYSA-N
MW1136.71 g/mol
LogP20.33
Rot. Bonds

About 1H-benzimidazole;4H-1,3-benzodioxine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;ethane;1H-indole;1,2,3,4-tetrahydroquinoline;[1,3]thiazolo[4,5-d]pyridazine

1H-benzimidazole;4H-1,3-benzodioxine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;ethane;1H-indole;1,2,3,4-tetrahydroquinoline;[1,3]thiazolo[4,5-d]pyridazine (PubChem CID 159329245) has the molecular formula C69H97N7O3S2 and a molecular weight of 1136.71 g/mol. Its IUPAC name is 1H-benzimidazole;4H-1,3-benzodioxine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;ethane;1H-indole;1,2,3,4-tetrahydroquinoline;[1,3]thiazolo[4,5-d]pyridazine.

Molecular Properties

Compound Name1H-benzimidazole;4H-1,3-benzodioxine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;ethane;1H-indole;1,2,3,4-tetrahydroquinoline;[1,3]thiazolo[4,5-d]pyridazine
PubChem CID159329245
Molecular FormulaC69H97N7O3S2
Molecular Weight1136.71 g/mol
Exact Mass1135.71
IUPAC Name1H-benzimidazole;4H-1,3-benzodioxine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;ethane;1H-indole;1,2,3,4-tetrahydroquinoline;[1,3]thiazolo[4,5-d]pyridazine
SMILESCC.CC.CC.CC.CC.CC.CC.c1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCCS2.c1ccc2c(c1)COCO2.c1nc2cnncc2s1
InChIInChI=1S/C9H11N.C9H10O.C9H10S.C8H7N.C8H8O2.C7H6N2.C5H3N3S.7C2H6/c3*1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-7(3-1)5-9-6-10-8;1-2-4-7-6(3-1)8-5-9-7;1-4-5(2-8-7-1)9-3-6-4;7*1-2/h1-2,4,6,10H,3,5,7H2;2*1-2,4,6H,3,5,7H2;1-6,9H;1-4H,5-6H2;1-5H,(H,8,9);1-3H;7*1-2H3
InChIKeyLETMLXKAUAIZSN-UHFFFAOYSA-N
XLogP20.33
TPSA122.86 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001136.71
LogP ≤ 520.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 1H-benzimidazole;4H-1,3-benzodioxine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;ethane;1H-indole;1,2,3,4-tetrahydroquinoline;[1,3]thiazolo[4,5-d]pyridazine with MolForge

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Related Compounds

4H-1,3-benzodioxine;4H-1,3-benzodithiine;4H-1,3-benzoxathiine;4H-3,1-benzoxathiine;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;1,3-dimethyl-2,4-dihydroquinazoline;1,4-dimethyl-2,3-dihydroquinoxaline;ethane;1-methylbenzimidazole;1-methyl-2,4-dihydro-3,1-benzothiazine;3-methyl-2,4-dihydro-1,3-benzothiazine;4-methyl-2,3-dihydro-1,4-benzothiazine;1-methyl-2,4-dihydro-3,1-benzoxazine;3-methyl-2,4-dihydro-1,3-benzoxazine;4-methyl-2,3-dihydro-1,4-benzoxazine;1-methyl-3,4-dihydro-2H-quinoline;1-methylindole;[1,3]thiazolo[4,5-d]pyridazine
CID 157254012
2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1H-benzimidazole;1,3-benzodioxole;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;3,4-dihydro-2H-thiochromene;ethane;1H-indazole;naphthalene;1,2,3,4-tetrahydronaphthalene
CID 157934637
1H-benzimidazole;1,3-benzodioxole;2,3-dihydro-1H-indole;1H-indole;methane;4,5,6,7-tetrahydro-1,3-benzothiazole;4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine;1,2,3,4-tetrahydroisoquinoline;4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridine;4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridine
CID 157941202
1H-benzimidazole;1,3-benzodioxole;1H-indole;4,5,6,7-tetrahydro-1,3-benzothiazole;4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine;1,2,3,4-tetrahydroisoquinoline;4,5,6,7-tetrahydro-1H-pyrazolo[4,5-c]pyridine;4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridine
CID 158705814
1H-benzimidazole;1,3-benzodioxole;1H-indole;4,5,6,7-tetrahydro-1,3-benzothiazole;4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine;1,2,3,4-tetrahydroisoquinoline;4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridine;4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridine
CID 158739923
1H-benzimidazole;1,3-benzodioxole;1H-indole;4,5,6,7-tetrahydro-1,3-benzothiazole;4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine;1,2,3,4-tetrahydroisoquinoline;4,5,6,7-tetrahydro-1H-pyrazolo[4,5-c]pyridine;4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine
CID 158970307
benzene;1H-benzimidazole;1,3-benzodioxole;1,3-benzothiazole;ethane;naphthalene;pyridine;pyrimidine;1,2,3,4-tetrahydroisoquinoline;1,3-thiazole
CID 159150350
1H-benzimidazole;1,3-benzodioxole;1H-indole;methane;4,5,6,7-tetrahydro-1,3-benzothiazole;4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine;1,2,3,4-tetrahydroisoquinoline;4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridine;4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridine
CID 159299315
1,3-benzodioxole;1,3-benzothiazole;1-benzothiophene;3,4-dihydro-2H-chromene;1H-indole;1H-pyrrolo[2,3-b]pyridine;quinoline
CID 159762603
1,3-benzodioxole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indole;pentadecakis(2,2-dimethylpropane);imidazo[1,2-b]pyridazine;bis(1H-indole);2-methylidene-1,3-dihydro-2,1-benzothiazole 2-oxide;2-methylidene-1,3-dihydro-2lambda6,1,3-benzothiadiazole 2-oxide;2-methylidene-1H-pyridine;naphthalene;pyrazolo[1,5-a]pyrimidine;quinoline;1,2,3,4-tetrahydroquinoline
CID 160683592
1H-benzimidazole;1,3-benzodioxole;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;3,4-dihydro-2H-chromene;6,7-dihydro-5H-cyclopenta[b]pyridine;6,7-dihydro-5H-cyclopenta[c]pyridine;2,3-dihydro-1H-indole;3,4-dihydro-2H-thiochromene;ethane;1H-indazole;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline
CID 160816218
1H-benzimidazole;1,3-benzodioxole;2,3-dihydro-1H-indole;1H-indole;4,5,6,7-tetrahydro-1,3-benzothiazole;4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine;1,2,3,4-tetrahydroisoquinoline;4,5,6,7-tetrahydro-1H-pyrazolo[4,5-c]pyridine;4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridine
CID 160898700

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazole;4H-1,3-benzodioxine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;ethane;1H-indole;1,2,3,4-tetrahydroquinoline;[1,3]thiazolo[4,5-d]pyridazine?
The IUPAC name of 1H-benzimidazole;4H-1,3-benzodioxine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;ethane;1H-indole;1,2,3,4-tetrahydroquinoline;[1,3]thiazolo[4,5-d]pyridazine (CID 159329245) is 1H-benzimidazole;4H-1,3-benzodioxine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;ethane;1H-indole;1,2,3,4-tetrahydroquinoline;[1,3]thiazolo[4,5-d]pyridazine.
What is the SMILES notation for 1H-benzimidazole;4H-1,3-benzodioxine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;ethane;1H-indole;1,2,3,4-tetrahydroquinoline;[1,3]thiazolo[4,5-d]pyridazine?
The canonical SMILES for 1H-benzimidazole;4H-1,3-benzodioxine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;ethane;1H-indole;1,2,3,4-tetrahydroquinoline;[1,3]thiazolo[4,5-d]pyridazine is CC.CC.CC.CC.CC.CC.CC.c1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCCS2.c1ccc2c(c1)COCO2.c1nc2cnncc2s1.
What is the InChIKey of 1H-benzimidazole;4H-1,3-benzodioxine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;ethane;1H-indole;1,2,3,4-tetrahydroquinoline;[1,3]thiazolo[4,5-d]pyridazine?
The InChIKey is LETMLXKAUAIZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N.C9H10O.C9H10S.C8H7N.C8H8O2.C7H6N2.C5H3N3S.7C2H6/c3*1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-7(3-1)5-9-6-10-8;1-2-4-7-6(3-1)8-5-9-7;1-4-5(2-8-7-1)9-3-6-4;7*1-2/h1-2,4,6,10H,3,5,7H2;2*1-2,4,6H,3,5,7H2;1-6,9H;1-4H,5-6H2;1-5H,(H,8,9);1-3H;7*1-2H3.
What are the key properties of 1H-benzimidazole;4H-1,3-benzodioxine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;ethane;1H-indole;1,2,3,4-tetrahydroquinoline;[1,3]thiazolo[4,5-d]pyridazine?
1H-benzimidazole;4H-1,3-benzodioxine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;ethane;1H-indole;1,2,3,4-tetrahydroquinoline;[1,3]thiazolo[4,5-d]pyridazine has a molecular weight of 1136.71 g/mol, XLogP of 20.33, 0 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazole;4H-1,3-benzodioxine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;ethane;1H-indole;1,2,3,4-tetrahydroquinoline;[1,3]thiazolo[4,5-d]pyridazine is sourced from PubChem (CID 159329245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).