ethane;3-methyl-4a,7a-dihydrothieno[3,2-d]pyrimidin-4-one;4-methyldibenzofuran;4-methyldibenzothiophene;5-methyl-1H-indole;1-methylpiperazine;3-methylquinazolin-4-one

C68H93N7O3S2 — CID 158129613

IUPACethane;3-methyl-4a,7a-dihydrothieno[3,2-d]pyrimidin-4-one;4-methyldibenzofuran;4-methyldibenzothiophene;5-methyl-1H-indole;1-methylpiperazine;3-methylquinazolin-4-one
SMILESCC.CC.CC.CC.CC.CC.CN1C=NC2C=CSC2C1=O.CN1CCNCC1.Cc1ccc2[nH]ccc2c1.Cc1cccc2c1oc1ccccc12.Cc1cccc2c1sc1ccccc12.Cn1cnc2ccccc2c1=O
InChIInChI=1S/C13H10O.C13H10S.C9H8N2O.C9H9N.C7H8N2OS.C5H12N2.6C2H6/c2*1-9-5-4-7-11-10-6-2-3-8-12(10)14-13(9)11;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;1-7-4-2-6-3-5-7;6*1-2/h2*2-8H,1H3;2-6H,1H3;2-6,10H,1H3;2-6H,1H3;6H,2-5H2,1H3;6*1-2H3
InChIKeyFSPMAAVOEFDZJA-UHFFFAOYSA-N
MW1120.67 g/mol
LogP17.83
Rot. Bonds

About ethane;3-methyl-4a,7a-dihydrothieno[3,2-d]pyrimidin-4-one;4-methyldibenzofuran;4-methyldibenzothiophene;5-methyl-1H-indole;1-methylpiperazine;3-methylquinazolin-4-one

ethane;3-methyl-4a,7a-dihydrothieno[3,2-d]pyrimidin-4-one;4-methyldibenzofuran;4-methyldibenzothiophene;5-methyl-1H-indole;1-methylpiperazine;3-methylquinazolin-4-one (PubChem CID 158129613) has the molecular formula C68H93N7O3S2 and a molecular weight of 1120.67 g/mol. Its IUPAC name is ethane;3-methyl-4a,7a-dihydrothieno[3,2-d]pyrimidin-4-one;4-methyldibenzofuran;4-methyldibenzothiophene;5-methyl-1H-indole;1-methylpiperazine;3-methylquinazolin-4-one.

Molecular Properties

Compound Nameethane;3-methyl-4a,7a-dihydrothieno[3,2-d]pyrimidin-4-one;4-methyldibenzofuran;4-methyldibenzothiophene;5-methyl-1H-indole;1-methylpiperazine;3-methylquinazolin-4-one
PubChem CID158129613
Molecular FormulaC68H93N7O3S2
Molecular Weight1120.67 g/mol
Exact Mass1119.68
IUPAC Nameethane;3-methyl-4a,7a-dihydrothieno[3,2-d]pyrimidin-4-one;4-methyldibenzofuran;4-methyldibenzothiophene;5-methyl-1H-indole;1-methylpiperazine;3-methylquinazolin-4-one
SMILESCC.CC.CC.CC.CC.CC.CN1C=NC2C=CSC2C1=O.CN1CCNCC1.Cc1ccc2[nH]ccc2c1.Cc1cccc2c1oc1ccccc12.Cc1cccc2c1sc1ccccc12.Cn1cnc2ccccc2c1=O
InChIInChI=1S/C13H10O.C13H10S.C9H8N2O.C9H9N.C7H8N2OS.C5H12N2.6C2H6/c2*1-9-5-4-7-11-10-6-2-3-8-12(10)14-13(9)11;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;1-7-4-2-6-3-5-7;6*1-2/h2*2-8H,1H3;2-6H,1H3;2-6,10H,1H3;2-6H,1H3;6H,2-5H2,1H3;6*1-2H3
InChIKeyFSPMAAVOEFDZJA-UHFFFAOYSA-N
XLogP17.83
TPSA111.76 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001120.67
LogP ≤ 517.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze ethane;3-methyl-4a,7a-dihydrothieno[3,2-d]pyrimidin-4-one;4-methyldibenzofuran;4-methyldibenzothiophene;5-methyl-1H-indole;1-methylpiperazine;3-methylquinazolin-4-one with MolForge

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Related Compounds

7-[(2-Methoxyphenyl)methylamino]-3-(quinolin-8-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 137636613
7-[2-(2-Methoxyphenyl)ethylamino]-3-(quinolin-8-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 137642441
2-(5-dibenzofuran-4-yl-1H-indol-3-yl)ethanamine;2-(5-thiophen-2-yl-1H-indol-3-yl)ethanamine;2-[5-[3-(trifluoromethyl)phenyl]-1H-indol-3-yl]ethanamine;trihydrochloride
CID 160348180
[3-(furan-2-yl)-1H-indol-5-yl]-(4-thiophen-2-ylpiperazin-1-yl)methanone
CID 22727373
[3-(furan-2-yl)-1H-indol-5-yl]-(4-thiophen-3-ylpiperazin-1-yl)methanone
CID 22727389
3-Dibenzothiophen-2-yl-9-[3-[8-(3-pyridin-2-ylphenyl)dibenzofuran-2-yl]phenyl]carbazole
CID 71278025
N-[6-(4-oxo-2-piperidin-1-ylchromen-8-yl)dibenzothiophen-2-yl]-1H-indole-3-carboxamide
CID 89004553
8-[3-(3-Dibenzofuran-4-ylphenyl)carbazol-9-yl]-[1]benzothiolo[3,2-c]pyridine
CID 89850185
2-[[2-[2-[2-[2-[4-(furan-2-yl)-3-thiophen-2-yl-1H-pyrrol-2-yl]-3-pyridinyl]-1H-indol-3-yl]-1-benzofuran-3-yl]phenyl]sulfanyl-phenylmethyl]-3-isoquinolin-1-ylquinoline
CID 91399156
3-[2-(1,2-Dihydropyridin-6-yl)phenyl]-9-phenyl-6-[8-[2-[8-(2-pyridin-2-ylphenyl)dibenzofuran-2-yl]dibenzothiophen-4-yl]dibenzofuran-2-yl]carbazole
CID 118438845
2-dibenzofuran-2-yl-6-quinoxalin-2-yl-5H-[1]benzothiolo[3,2-c]carbazole
CID 118616195
5-[8-(1-Benzothiophen-2-yl)dibenzofuran-2-yl]-1-methylindole;2,8-bis(5-thiophen-2-ylthiophen-2-yl)dibenzofuran
CID 123292338

Frequently Asked Questions

What is the IUPAC name of ethane;3-methyl-4a,7a-dihydrothieno[3,2-d]pyrimidin-4-one;4-methyldibenzofuran;4-methyldibenzothiophene;5-methyl-1H-indole;1-methylpiperazine;3-methylquinazolin-4-one?
The IUPAC name of ethane;3-methyl-4a,7a-dihydrothieno[3,2-d]pyrimidin-4-one;4-methyldibenzofuran;4-methyldibenzothiophene;5-methyl-1H-indole;1-methylpiperazine;3-methylquinazolin-4-one (CID 158129613) is ethane;3-methyl-4a,7a-dihydrothieno[3,2-d]pyrimidin-4-one;4-methyldibenzofuran;4-methyldibenzothiophene;5-methyl-1H-indole;1-methylpiperazine;3-methylquinazolin-4-one.
What is the SMILES notation for ethane;3-methyl-4a,7a-dihydrothieno[3,2-d]pyrimidin-4-one;4-methyldibenzofuran;4-methyldibenzothiophene;5-methyl-1H-indole;1-methylpiperazine;3-methylquinazolin-4-one?
The canonical SMILES for ethane;3-methyl-4a,7a-dihydrothieno[3,2-d]pyrimidin-4-one;4-methyldibenzofuran;4-methyldibenzothiophene;5-methyl-1H-indole;1-methylpiperazine;3-methylquinazolin-4-one is CC.CC.CC.CC.CC.CC.CN1C=NC2C=CSC2C1=O.CN1CCNCC1.Cc1ccc2[nH]ccc2c1.Cc1cccc2c1oc1ccccc12.Cc1cccc2c1sc1ccccc12.Cn1cnc2ccccc2c1=O.
What is the InChIKey of ethane;3-methyl-4a,7a-dihydrothieno[3,2-d]pyrimidin-4-one;4-methyldibenzofuran;4-methyldibenzothiophene;5-methyl-1H-indole;1-methylpiperazine;3-methylquinazolin-4-one?
The InChIKey is FSPMAAVOEFDZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O.C13H10S.C9H8N2O.C9H9N.C7H8N2OS.C5H12N2.6C2H6/c2*1-9-5-4-7-11-10-6-2-3-8-12(10)14-13(9)11;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;1-7-4-2-6-3-5-7;6*1-2/h2*2-8H,1H3;2-6H,1H3;2-6,10H,1H3;2-6H,1H3;6H,2-5H2,1H3;6*1-2H3.
What are the key properties of ethane;3-methyl-4a,7a-dihydrothieno[3,2-d]pyrimidin-4-one;4-methyldibenzofuran;4-methyldibenzothiophene;5-methyl-1H-indole;1-methylpiperazine;3-methylquinazolin-4-one?
ethane;3-methyl-4a,7a-dihydrothieno[3,2-d]pyrimidin-4-one;4-methyldibenzofuran;4-methyldibenzothiophene;5-methyl-1H-indole;1-methylpiperazine;3-methylquinazolin-4-one has a molecular weight of 1120.67 g/mol, XLogP of 17.83, 0 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methyl-4a,7a-dihydrothieno[3,2-d]pyrimidin-4-one;4-methyldibenzofuran;4-methyldibenzothiophene;5-methyl-1H-indole;1-methylpiperazine;3-methylquinazolin-4-one is sourced from PubChem (CID 158129613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).