ethane;4-methyldibenzofuran;4-methyldibenzothiophene;5-methyl-1H-indole;3-methylisoquinoline;1-methylpiperazine;5-methyl-1H-pyrazolo[5,4-d]pyrimidin-4-one;1-methylpyrrolidine;3-methylquinazolin-4-one;6-methyl-1,2,3,4-tetrahydronaphthalene;3-methylthieno[3,2-d]pyrimidin-4-one

C108H155N13O4S2 — CID 158375738

IUPACethane;4-methyldibenzofuran;4-methyldibenzothiophene;5-methyl-1H-indole;3-methylisoquinoline;1-methylpiperazine;5-methyl-1H-pyrazolo[5,4-d]pyrimidin-4-one;1-methylpyrrolidine;3-methylquinazolin-4-one;6-methyl-1,2,3,4-tetrahydronaphthalene;3-methylthieno[3,2-d]pyrimidin-4-one
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CN1CCCC1.CN1CCNCC1.Cc1cc2ccccc2cn1.Cc1ccc2[nH]ccc2c1.Cc1ccc2c(c1)CCCC2.Cc1cccc2c1oc1ccccc12.Cc1cccc2c1sc1ccccc12.Cn1cnc2[nH]ncc2c1=O.Cn1cnc2ccccc2c1=O.Cn1cnc2ccsc2c1=O
InChIInChI=1S/C13H10O.C13H10S.C11H14.C10H9N.C9H8N2O.C9H9N.C7H6N2OS.C6H6N4O.C5H12N2.C5H11N.10C2H6/c2*1-9-5-4-7-11-10-6-2-3-8-12(10)14-13(9)11;1-9-6-7-10-4-2-3-5-11(10)8-9;1-8-6-9-4-2-3-5-10(9)7-11-8;1-11-6-10-8-5-3-2-4-7(8)9(11)12;1-7-2-3-9-8(6-7)4-5-10-9;1-9-4-8-5-2-3-11-6(5)7(9)10;1-10-3-7-5-4(6(10)11)2-8-9-5;1-7-4-2-6-3-5-7;1-6-4-2-3-5-6;10*1-2/h2*2-8H,1H3;6-8H,2-5H2,1H3;2-7H,1H3;2-6H,1H3;2-6,10H,1H3;2-4H,1H3;2-3H,1H3,(H,8,9);6H,2-5H2,1H3;2-5H2,1H3;10*1-2H3
InChIKeyGVDZWHKSHSVUQG-UHFFFAOYSA-N
MW1763.65 g/mol
LogP28.23
Rot. Bonds

About ethane;4-methyldibenzofuran;4-methyldibenzothiophene;5-methyl-1H-indole;3-methylisoquinoline;1-methylpiperazine;5-methyl-1H-pyrazolo[5,4-d]pyrimidin-4-one;1-methylpyrrolidine;3-methylquinazolin-4-one;6-methyl-1,2,3,4-tetrahydronaphthalene;3-methylthieno[3,2-d]pyrimidin-4-one

ethane;4-methyldibenzofuran;4-methyldibenzothiophene;5-methyl-1H-indole;3-methylisoquinoline;1-methylpiperazine;5-methyl-1H-pyrazolo[5,4-d]pyrimidin-4-one;1-methylpyrrolidine;3-methylquinazolin-4-one;6-methyl-1,2,3,4-tetrahydronaphthalene;3-methylthieno[3,2-d]pyrimidin-4-one (PubChem CID 158375738) has the molecular formula C108H155N13O4S2 and a molecular weight of 1763.65 g/mol. Its IUPAC name is ethane;4-methyldibenzofuran;4-methyldibenzothiophene;5-methyl-1H-indole;3-methylisoquinoline;1-methylpiperazine;5-methyl-1H-pyrazolo[5,4-d]pyrimidin-4-one;1-methylpyrrolidine;3-methylquinazolin-4-one;6-methyl-1,2,3,4-tetrahydronaphthalene;3-methylthieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Nameethane;4-methyldibenzofuran;4-methyldibenzothiophene;5-methyl-1H-indole;3-methylisoquinoline;1-methylpiperazine;5-methyl-1H-pyrazolo[5,4-d]pyrimidin-4-one;1-methylpyrrolidine;3-methylquinazolin-4-one;6-methyl-1,2,3,4-tetrahydronaphthalene;3-methylthieno[3,2-d]pyrimidin-4-one
PubChem CID158375738
Molecular FormulaC108H155N13O4S2
Molecular Weight1763.65 g/mol
Exact Mass1762.18
IUPAC Nameethane;4-methyldibenzofuran;4-methyldibenzothiophene;5-methyl-1H-indole;3-methylisoquinoline;1-methylpiperazine;5-methyl-1H-pyrazolo[5,4-d]pyrimidin-4-one;1-methylpyrrolidine;3-methylquinazolin-4-one;6-methyl-1,2,3,4-tetrahydronaphthalene;3-methylthieno[3,2-d]pyrimidin-4-one
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CN1CCCC1.CN1CCNCC1.Cc1cc2ccccc2cn1.Cc1ccc2[nH]ccc2c1.Cc1ccc2c(c1)CCCC2.Cc1cccc2c1oc1ccccc12.Cc1cccc2c1sc1ccccc12.Cn1cnc2[nH]ncc2c1=O.Cn1cnc2ccccc2c1=O.Cn1cnc2ccsc2c1=O
InChIInChI=1S/C13H10O.C13H10S.C11H14.C10H9N.C9H8N2O.C9H9N.C7H6N2OS.C6H6N4O.C5H12N2.C5H11N.10C2H6/c2*1-9-5-4-7-11-10-6-2-3-8-12(10)14-13(9)11;1-9-6-7-10-4-2-3-5-11(10)8-9;1-8-6-9-4-2-3-5-10(9)7-11-8;1-11-6-10-8-5-3-2-4-7(8)9(11)12;1-7-2-3-9-8(6-7)4-5-10-9;1-9-4-8-5-2-3-11-6(5)7(9)10;1-10-3-7-5-4(6(10)11)2-8-9-5;1-7-4-2-6-3-5-7;1-6-4-2-3-5-6;10*1-2/h2*2-8H,1H3;6-8H,2-5H2,1H3;2-7H,1H3;2-6H,1H3;2-6,10H,1H3;2-4H,1H3;2-3H,1H3,(H,8,9);6H,2-5H2,1H3;2-5H2,1H3;10*1-2H3
InChIKeyGVDZWHKSHSVUQG-UHFFFAOYSA-N
XLogP28.23
TPSA193.68 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds
Heavy Atoms127
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001763.65
LogP ≤ 528.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Analyze ethane;4-methyldibenzofuran;4-methyldibenzothiophene;5-methyl-1H-indole;3-methylisoquinoline;1-methylpiperazine;5-methyl-1H-pyrazolo[5,4-d]pyrimidin-4-one;1-methylpyrrolidine;3-methylquinazolin-4-one;6-methyl-1,2,3,4-tetrahydronaphthalene;3-methylthieno[3,2-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;4-methyldibenzofuran;4-methyldibenzothiophene;5-methyl-1H-indole;3-methylisoquinoline;1-methylpiperazine;5-methyl-1H-pyrazolo[5,4-d]pyrimidin-4-one;1-methylpyrrolidine;3-methylquinazolin-4-one;6-methyl-1,2,3,4-tetrahydronaphthalene;3-methylthieno[3,2-d]pyrimidin-4-one?
The IUPAC name of ethane;4-methyldibenzofuran;4-methyldibenzothiophene;5-methyl-1H-indole;3-methylisoquinoline;1-methylpiperazine;5-methyl-1H-pyrazolo[5,4-d]pyrimidin-4-one;1-methylpyrrolidine;3-methylquinazolin-4-one;6-methyl-1,2,3,4-tetrahydronaphthalene;3-methylthieno[3,2-d]pyrimidin-4-one (CID 158375738) is ethane;4-methyldibenzofuran;4-methyldibenzothiophene;5-methyl-1H-indole;3-methylisoquinoline;1-methylpiperazine;5-methyl-1H-pyrazolo[5,4-d]pyrimidin-4-one;1-methylpyrrolidine;3-methylquinazolin-4-one;6-methyl-1,2,3,4-tetrahydronaphthalene;3-methylthieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for ethane;4-methyldibenzofuran;4-methyldibenzothiophene;5-methyl-1H-indole;3-methylisoquinoline;1-methylpiperazine;5-methyl-1H-pyrazolo[5,4-d]pyrimidin-4-one;1-methylpyrrolidine;3-methylquinazolin-4-one;6-methyl-1,2,3,4-tetrahydronaphthalene;3-methylthieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for ethane;4-methyldibenzofuran;4-methyldibenzothiophene;5-methyl-1H-indole;3-methylisoquinoline;1-methylpiperazine;5-methyl-1H-pyrazolo[5,4-d]pyrimidin-4-one;1-methylpyrrolidine;3-methylquinazolin-4-one;6-methyl-1,2,3,4-tetrahydronaphthalene;3-methylthieno[3,2-d]pyrimidin-4-one is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CN1CCCC1.CN1CCNCC1.Cc1cc2ccccc2cn1.Cc1ccc2[nH]ccc2c1.Cc1ccc2c(c1)CCCC2.Cc1cccc2c1oc1ccccc12.Cc1cccc2c1sc1ccccc12.Cn1cnc2[nH]ncc2c1=O.Cn1cnc2ccccc2c1=O.Cn1cnc2ccsc2c1=O.
What is the InChIKey of ethane;4-methyldibenzofuran;4-methyldibenzothiophene;5-methyl-1H-indole;3-methylisoquinoline;1-methylpiperazine;5-methyl-1H-pyrazolo[5,4-d]pyrimidin-4-one;1-methylpyrrolidine;3-methylquinazolin-4-one;6-methyl-1,2,3,4-tetrahydronaphthalene;3-methylthieno[3,2-d]pyrimidin-4-one?
The InChIKey is GVDZWHKSHSVUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O.C13H10S.C11H14.C10H9N.C9H8N2O.C9H9N.C7H6N2OS.C6H6N4O.C5H12N2.C5H11N.10C2H6/c2*1-9-5-4-7-11-10-6-2-3-8-12(10)14-13(9)11;1-9-6-7-10-4-2-3-5-11(10)8-9;1-8-6-9-4-2-3-5-10(9)7-11-8;1-11-6-10-8-5-3-2-4-7(8)9(11)12;1-7-2-3-9-8(6-7)4-5-10-9;1-9-4-8-5-2-3-11-6(5)7(9)10;1-10-3-7-5-4(6(10)11)2-8-9-5;1-7-4-2-6-3-5-7;1-6-4-2-3-5-6;10*1-2/h2*2-8H,1H3;6-8H,2-5H2,1H3;2-7H,1H3;2-6H,1H3;2-6,10H,1H3;2-4H,1H3;2-3H,1H3,(H,8,9);6H,2-5H2,1H3;2-5H2,1H3;10*1-2H3.
What are the key properties of ethane;4-methyldibenzofuran;4-methyldibenzothiophene;5-methyl-1H-indole;3-methylisoquinoline;1-methylpiperazine;5-methyl-1H-pyrazolo[5,4-d]pyrimidin-4-one;1-methylpyrrolidine;3-methylquinazolin-4-one;6-methyl-1,2,3,4-tetrahydronaphthalene;3-methylthieno[3,2-d]pyrimidin-4-one?
ethane;4-methyldibenzofuran;4-methyldibenzothiophene;5-methyl-1H-indole;3-methylisoquinoline;1-methylpiperazine;5-methyl-1H-pyrazolo[5,4-d]pyrimidin-4-one;1-methylpyrrolidine;3-methylquinazolin-4-one;6-methyl-1,2,3,4-tetrahydronaphthalene;3-methylthieno[3,2-d]pyrimidin-4-one has a molecular weight of 1763.65 g/mol, XLogP of 28.23, 0 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-methyldibenzofuran;4-methyldibenzothiophene;5-methyl-1H-indole;3-methylisoquinoline;1-methylpiperazine;5-methyl-1H-pyrazolo[5,4-d]pyrimidin-4-one;1-methylpyrrolidine;3-methylquinazolin-4-one;6-methyl-1,2,3,4-tetrahydronaphthalene;3-methylthieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 158375738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).