3,3-bis[4-(diethylamino)-2-ethylsulfanylphenyl]-2-benzofuran-1-one;7,7-bis[4-(diethylamino)-2-ethylsulfanylphenyl]furo[3,4-b]pyridin-5-one;3-[4-(diethylamino)-2-ethylsulfanylphenyl]-3-[4-(diethylamino)phenyl]-2-benzofuran-1-one

C93H115N7O6S5 — CID 161087382

IUPAC3,3-bis[4-(diethylamino)-2-ethylsulfanylphenyl]-2-benzofuran-1-one;7,7-bis[4-(diethylamino)-2-ethylsulfanylphenyl]furo[3,4-b]pyridin-5-one;3-[4-(diethylamino)-2-ethylsulfanylphenyl]-3-[4-(diethylamino)phenyl]-2-benzofuran-1-one
SMILESCCSc1cc(N(CC)CC)ccc1C1(c2ccc(N(CC)CC)cc2)OC(=O)c2ccccc21.CCSc1cc(N(CC)CC)ccc1C1(c2ccc(N(CC)CC)cc2SCC)OC(=O)c2ccccc21.CCSc1cc(N(CC)CC)ccc1C1(c2ccc(N(CC)CC)cc2SCC)OC(=O)c2cccnc21
InChIInChI=1S/C32H40N2O2S2.C31H39N3O2S2.C30H36N2O2S/c1-7-33(8-2)23-17-19-27(29(21-23)37-11-5)32(26-16-14-13-15-25(26)31(35)36-32)28-20-18-24(34(9-3)10-4)22-30(28)38-12-6;1-7-33(8-2)22-15-17-25(27(20-22)37-11-5)31(29-24(30(35)36-31)14-13-19-32-29)26-18-16-23(34(9-3)10-4)21-28(26)38-12-6;1-6-31(7-2)23-17-15-22(16-18-23)30(26-14-12-11-13-25(26)29(33)34-30)27-20-19-24(32(8-3)9-4)21-28(27)35-10-5/h13-22H,7-12H2,1-6H3;13-21H,7-12H2,1-6H3;11-21H,6-10H2,1-5H3
InChIKeyUGRYBLCEXOQWJK-UHFFFAOYSA-N
MW1587.32 g/mol
LogP22.48
Rot. Bonds34

About 3,3-bis[4-(diethylamino)-2-ethylsulfanylphenyl]-2-benzofuran-1-one;7,7-bis[4-(diethylamino)-2-ethylsulfanylphenyl]furo[3,4-b]pyridin-5-one;3-[4-(diethylamino)-2-ethylsulfanylphenyl]-3-[4-(diethylamino)phenyl]-2-benzofuran-1-one

3,3-bis[4-(diethylamino)-2-ethylsulfanylphenyl]-2-benzofuran-1-one;7,7-bis[4-(diethylamino)-2-ethylsulfanylphenyl]furo[3,4-b]pyridin-5-one;3-[4-(diethylamino)-2-ethylsulfanylphenyl]-3-[4-(diethylamino)phenyl]-2-benzofuran-1-one (PubChem CID 161087382) has the molecular formula C93H115N7O6S5 and a molecular weight of 1587.32 g/mol. Its IUPAC name is 3,3-bis[4-(diethylamino)-2-ethylsulfanylphenyl]-2-benzofuran-1-one;7,7-bis[4-(diethylamino)-2-ethylsulfanylphenyl]furo[3,4-b]pyridin-5-one;3-[4-(diethylamino)-2-ethylsulfanylphenyl]-3-[4-(diethylamino)phenyl]-2-benzofuran-1-one.

Molecular Properties

Compound Name3,3-bis[4-(diethylamino)-2-ethylsulfanylphenyl]-2-benzofuran-1-one;7,7-bis[4-(diethylamino)-2-ethylsulfanylphenyl]furo[3,4-b]pyridin-5-one;3-[4-(diethylamino)-2-ethylsulfanylphenyl]-3-[4-(diethylamino)phenyl]-2-benzofuran-1-one
PubChem CID161087382
Molecular FormulaC93H115N7O6S5
Molecular Weight1587.32 g/mol
Exact Mass1585.75
IUPAC Name3,3-bis[4-(diethylamino)-2-ethylsulfanylphenyl]-2-benzofuran-1-one;7,7-bis[4-(diethylamino)-2-ethylsulfanylphenyl]furo[3,4-b]pyridin-5-one;3-[4-(diethylamino)-2-ethylsulfanylphenyl]-3-[4-(diethylamino)phenyl]-2-benzofuran-1-one
SMILESCCSc1cc(N(CC)CC)ccc1C1(c2ccc(N(CC)CC)cc2)OC(=O)c2ccccc21.CCSc1cc(N(CC)CC)ccc1C1(c2ccc(N(CC)CC)cc2SCC)OC(=O)c2ccccc21.CCSc1cc(N(CC)CC)ccc1C1(c2ccc(N(CC)CC)cc2SCC)OC(=O)c2cccnc21
InChIInChI=1S/C32H40N2O2S2.C31H39N3O2S2.C30H36N2O2S/c1-7-33(8-2)23-17-19-27(29(21-23)37-11-5)32(26-16-14-13-15-25(26)31(35)36-32)28-20-18-24(34(9-3)10-4)22-30(28)38-12-6;1-7-33(8-2)22-15-17-25(27(20-22)37-11-5)31(29-24(30(35)36-31)14-13-19-32-29)26-18-16-23(34(9-3)10-4)21-28(26)38-12-6;1-6-31(7-2)23-17-15-22(16-18-23)30(26-14-12-11-13-25(26)29(33)34-30)27-20-19-24(32(8-3)9-4)21-28(27)35-10-5/h13-22H,7-12H2,1-6H3;13-21H,7-12H2,1-6H3;11-21H,6-10H2,1-5H3
InChIKeyUGRYBLCEXOQWJK-UHFFFAOYSA-N
XLogP22.48
TPSA111.23 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds34
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001587.32
LogP ≤ 522.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 3,3-bis[4-(diethylamino)-2-ethylsulfanylphenyl]-2-benzofuran-1-one;7,7-bis[4-(diethylamino)-2-ethylsulfanylphenyl]furo[3,4-b]pyridin-5-one;3-[4-(diethylamino)-2-ethylsulfanylphenyl]-3-[4-(diethylamino)phenyl]-2-benzofuran-1-one with MolForge

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Related Compounds

7-[4-(diethylamino)-2-nitrophenyl]-7-[4-(diethylamino)phenyl]furo[3,4-b]pyridin-5-one
CID 139642782
7-[4-(diethylamino)-2-nitrophenyl]-7-[4-(dimethylamino)phenyl]furo[3,4-b]pyridin-5-one
CID 139642804
7-[4-(diethylamino)-2-methylphenyl]-7-[4-[ethyl(oxolan-2-ylmethyl)amino]phenyl]furo[3,4-b]pyridin-5-one
CID 139802330
7,7-bis[4-(dibutylamino)-2-methylphenyl]furo[3,4-b]pyridin-5-one
CID 139790074
3,3-bis[4-(dibutylamino)-2-methylphenyl]-2-benzofuran-1-one;3,3-bis[4-(diethylamino)-2-methylphenyl]-2-benzofuran-1-one
CID 157114567
7,7-bis[4-(dipropylamino)-2-ethoxyphenyl]furo[3,4-b]pyridin-5-one
CID 139834048
7-[4-(diethylamino)-2-ethoxyphenyl]-7-(1-ethylindol-3-yl)furo[3,4-b]pyridin-5-one
CID 68847413
7-[4-(diethylamino)-2-ethoxynaphthalen-1-yl]-7-[4-(diethylamino)-2-ethoxyphenyl]furo[3,4-b]pyridin-5-one
CID 20622255
3',6'-bis[4-(diethylamino)anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 11422222
3-[4-(diethylamino)phenyl]-3-[4-(dimethylamino)-2-methylphenyl]furo[3,4-c]pyridin-1-one
CID 139642847
3,3-bis[4-(dibutylamino)phenyl]-2-benzofuran-1-one
CID 22292500
10'-(diethylamino)spiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one
CID 90471691

Frequently Asked Questions

What is the IUPAC name of 3,3-bis[4-(diethylamino)-2-ethylsulfanylphenyl]-2-benzofuran-1-one;7,7-bis[4-(diethylamino)-2-ethylsulfanylphenyl]furo[3,4-b]pyridin-5-one;3-[4-(diethylamino)-2-ethylsulfanylphenyl]-3-[4-(diethylamino)phenyl]-2-benzofuran-1-one?
The IUPAC name of 3,3-bis[4-(diethylamino)-2-ethylsulfanylphenyl]-2-benzofuran-1-one;7,7-bis[4-(diethylamino)-2-ethylsulfanylphenyl]furo[3,4-b]pyridin-5-one;3-[4-(diethylamino)-2-ethylsulfanylphenyl]-3-[4-(diethylamino)phenyl]-2-benzofuran-1-one (CID 161087382) is 3,3-bis[4-(diethylamino)-2-ethylsulfanylphenyl]-2-benzofuran-1-one;7,7-bis[4-(diethylamino)-2-ethylsulfanylphenyl]furo[3,4-b]pyridin-5-one;3-[4-(diethylamino)-2-ethylsulfanylphenyl]-3-[4-(diethylamino)phenyl]-2-benzofuran-1-one.
What is the SMILES notation for 3,3-bis[4-(diethylamino)-2-ethylsulfanylphenyl]-2-benzofuran-1-one;7,7-bis[4-(diethylamino)-2-ethylsulfanylphenyl]furo[3,4-b]pyridin-5-one;3-[4-(diethylamino)-2-ethylsulfanylphenyl]-3-[4-(diethylamino)phenyl]-2-benzofuran-1-one?
The canonical SMILES for 3,3-bis[4-(diethylamino)-2-ethylsulfanylphenyl]-2-benzofuran-1-one;7,7-bis[4-(diethylamino)-2-ethylsulfanylphenyl]furo[3,4-b]pyridin-5-one;3-[4-(diethylamino)-2-ethylsulfanylphenyl]-3-[4-(diethylamino)phenyl]-2-benzofuran-1-one is CCSc1cc(N(CC)CC)ccc1C1(c2ccc(N(CC)CC)cc2)OC(=O)c2ccccc21.CCSc1cc(N(CC)CC)ccc1C1(c2ccc(N(CC)CC)cc2SCC)OC(=O)c2ccccc21.CCSc1cc(N(CC)CC)ccc1C1(c2ccc(N(CC)CC)cc2SCC)OC(=O)c2cccnc21.
What is the InChIKey of 3,3-bis[4-(diethylamino)-2-ethylsulfanylphenyl]-2-benzofuran-1-one;7,7-bis[4-(diethylamino)-2-ethylsulfanylphenyl]furo[3,4-b]pyridin-5-one;3-[4-(diethylamino)-2-ethylsulfanylphenyl]-3-[4-(diethylamino)phenyl]-2-benzofuran-1-one?
The InChIKey is UGRYBLCEXOQWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N2O2S2.C31H39N3O2S2.C30H36N2O2S/c1-7-33(8-2)23-17-19-27(29(21-23)37-11-5)32(26-16-14-13-15-25(26)31(35)36-32)28-20-18-24(34(9-3)10-4)22-30(28)38-12-6;1-7-33(8-2)22-15-17-25(27(20-22)37-11-5)31(29-24(30(35)36-31)14-13-19-32-29)26-18-16-23(34(9-3)10-4)21-28(26)38-12-6;1-6-31(7-2)23-17-15-22(16-18-23)30(26-14-12-11-13-25(26)29(33)34-30)27-20-19-24(32(8-3)9-4)21-28(27)35-10-5/h13-22H,7-12H2,1-6H3;13-21H,7-12H2,1-6H3;11-21H,6-10H2,1-5H3.
What are the key properties of 3,3-bis[4-(diethylamino)-2-ethylsulfanylphenyl]-2-benzofuran-1-one;7,7-bis[4-(diethylamino)-2-ethylsulfanylphenyl]furo[3,4-b]pyridin-5-one;3-[4-(diethylamino)-2-ethylsulfanylphenyl]-3-[4-(diethylamino)phenyl]-2-benzofuran-1-one?
3,3-bis[4-(diethylamino)-2-ethylsulfanylphenyl]-2-benzofuran-1-one;7,7-bis[4-(diethylamino)-2-ethylsulfanylphenyl]furo[3,4-b]pyridin-5-one;3-[4-(diethylamino)-2-ethylsulfanylphenyl]-3-[4-(diethylamino)phenyl]-2-benzofuran-1-one has a molecular weight of 1587.32 g/mol, XLogP of 22.48, 34 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis[4-(diethylamino)-2-ethylsulfanylphenyl]-2-benzofuran-1-one;7,7-bis[4-(diethylamino)-2-ethylsulfanylphenyl]furo[3,4-b]pyridin-5-one;3-[4-(diethylamino)-2-ethylsulfanylphenyl]-3-[4-(diethylamino)phenyl]-2-benzofuran-1-one is sourced from PubChem (CID 161087382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).