2-[[9-(2,4-dimethylnaphthalen-1-yl)-4,4-dimethyl-6-(2,4,6-trimethylphenyl)thieno[2,3-b]quinolin-2-yl]methylidene]indene-1,3-dione;2-[[4,4-dimethyl-9-quinolin-4-yl-6-(2,4,6-trimethylphenyl)thieno[2,3-b]quinolin-2-yl]methylidene]indene-1,3-dione;2-[[4,4-dimethyl-9-[5-(trifluoromethyl)-2-pyridinyl]-6-(2,4,6-trimethylphenyl)thieno[2,3-b]quinolin-2-yl]methylidene]indene-1,3-dione;2-[[4,4-dimethyl-6-(2,4,6-trimethylphenyl)-9-(2,4,6-trimethylpyrimidin-5-yl)thieno[2,3-b]quinolin-2-yl]methylidene]indene-1,3-dione

C162H133F3N8O8S4 — CID 160614063

About 2-[[9-(2,4-dimethylnaphthalen-1-yl)-4,4-dimethyl-6-(2,4,6-trimethylphenyl)thieno[2,3-b]quinolin-2-yl]methylidene]indene-1,3-dione;2-[[4,4-dimethyl-9-quinolin-4-yl-6-(2,4,6-trimethylphenyl)thieno[2,3-b]quinolin-2-yl]methylidene]indene-1,3-dione;2-[[4,4-dimethyl-9-[5-(trifluoromethyl)-2-pyridinyl]-6-(2,4,6-trimethylphenyl)thieno[2,3-b]quinolin-2-yl]methylidene]indene-1,3-dione;2-[[4,4-dimethyl-6-(2,4,6-trimethylphenyl)-9-(2,4,6-trimethylpyrimidin-5-yl)thieno[2,3-b]quinolin-2-yl]methylidene]indene-1,3-dione

2-[[9-(2,4-dimethylnaphthalen-1-yl)-4,4-dimethyl-6-(2,4,6-trimethylphenyl)thieno[2,3-b]quinolin-2-yl]methylidene]indene-1,3-dione;2-[[4,4-dimethyl-9-quinolin-4-yl-6-(2,4,6-trimethylphenyl)thieno[2,3-b]quinolin-2-yl]methylidene]indene-1,3-dione;2-[[4,4-dimethyl-9-[5-(trifluoromethyl)-2-pyridinyl]-6-(2,4,6-trimethylphenyl)thieno[2,3-b]quinolin-2-yl]methylidene]indene-1,3-dione;2-[[4,4-dimethyl-6-(2,4,6-trimethylphenyl)-9-(2,4,6-trimethylpyrimidin-5-yl)thieno[2,3-b]quinolin-2-yl]methylidene]indene-1,3-dione (PubChem CID 160614063) has the molecular formula C162H133F3N8O8S4 and a molecular weight of 2505.16 g/mol. Its IUPAC name is 2-[[9-(2,4-dimethylnaphthalen-1-yl)-4,4-dimethyl-6-(2,4,6-trimethylphenyl)thieno[2,3-b]quinolin-2-yl]methylidene]indene-1,3-dione;2-[[4,4-dimethyl-9-quinolin-4-yl-6-(2,4,6-trimethylphenyl)thieno[2,3-b]quinolin-2-yl]methylidene]indene-1,3-dione;2-[[4,4-dimethyl-9-[5-(trifluoromethyl)-2-pyridinyl]-6-(2,4,6-trimethylphenyl)thieno[2,3-b]quinolin-2-yl]methylidene]indene-1,3-dione;2-[[4,4-dimethyl-6-(2,4,6-trimethylphenyl)-9-(2,4,6-trimethylpyrimidin-5-yl)thieno[2,3-b]quinolin-2-yl]methylidene]indene-1,3-dione.

Molecular Properties

• Compound Name: 2-[[9-(2,4-dimethylnaphthalen-1-yl)-4,4-dimethyl-6-(2,4,6-trimethylphenyl)thieno[2,3-b]quinolin-2-yl]methylidene]indene-1,3-dione;2-[[4,4-dimethyl-9-quinolin-4-yl-6-(2,4,6-trimethylphenyl)thieno[2,3-b]quinolin-2-yl]methylidene]indene-1,3-dione;2-[[4,4-dimethyl-9-[5-(trifluoromethyl)-2-pyridinyl]-6-(2,4,6-trimethylphenyl)thieno[2,3-b]quinolin-2-yl]methylidene]indene-1,3-dione;2-[[4,4-dimethyl-6-(2,4,6-trimethylphenyl)-9-(2,4,6-trimethylpyrimidin-5-yl)thieno[2,3-b]quinolin-2-yl]methylidene]indene-1,3-dione
• PubChem CID: 160614063
• Molecular Formula: C162H133F3N8O8S4
• Molecular Weight: 2505.16 g/mol
• Exact Mass: 2502.91
• IUPAC Name: 2-[[9-(2,4-dimethylnaphthalen-1-yl)-4,4-dimethyl-6-(2,4,6-trimethylphenyl)thieno[2,3-b]quinolin-2-yl]methylidene]indene-1,3-dione;2-[[4,4-dimethyl-9-quinolin-4-yl-6-(2,4,6-trimethylphenyl)thieno[2,3-b]quinolin-2-yl]methylidene]indene-1,3-dione;2-[[4,4-dimethyl-9-[5-(trifluoromethyl)-2-pyridinyl]-6-(2,4,6-trimethylphenyl)thieno[2,3-b]quinolin-2-yl]methylidene]indene-1,3-dione;2-[[4,4-dimethyl-6-(2,4,6-trimethylphenyl)-9-(2,4,6-trimethylpyrimidin-5-yl)thieno[2,3-b]quinolin-2-yl]methylidene]indene-1,3-dione
• SMILES: Cc1cc(C)c(-c2ccc3c(c2)C(C)(C)c2cc(C=C4C(=O)c5ccccc5C4=O)sc2N3c2c(C)cc(C)c3ccccc23)c(C)c1.Cc1cc(C)c(-c2ccc3c(c2)C(C)(C)c2cc(C=C4C(=O)c5ccccc5C4=O)sc2N3c2c(C)nc(C)nc2C)c(C)c1.Cc1cc(C)c(-c2ccc3c(c2)C(C)(C)c2cc(C=C4C(=O)c5ccccc5C4=O)sc2N3c2ccc(C(F)(F)F)cn2)c(C)c1.Cc1cc(C)c(-c2ccc3c(c2)C(C)(C)c2cc(C=C4C(=O)c5ccccc5C4=O)sc2N3c2ccnc3ccccc23)c(C)c1
• InChI: InChI=1S/C44H37NO2S.C41H32N2O2S.C39H35N3O2S.C38H29F3N2O2S/c1-24-18-26(3)39(27(4)19-24)29-16-17-38-36(21-29)44(6,7)37-23-30(22-35-41(46)33-14-10-11-15-34(33)42(35)47)48-43(37)45(38)40-28(5)20-25(2)31-12-8-9-13-32(31)40;1-23-18-24(2)37(25(3)19-23)26-14-15-36-32(20-26)41(4,5)33-22-27(21-31-38(44)28-10-6-7-11-29(28)39(31)45)46-40(33)43(36)35-16-17-42-34-13-9-8-12-30(34)35;1-20-15-21(2)34(22(3)16-20)26-13-14-33-31(17-26)39(7,8)32-19-27(18-30-36(43)28-11-9-10-12-29(28)37(30)44)45-38(32)42(33)35-23(4)40-25(6)41-24(35)5;1-20-14-21(2)33(22(3)15-20)23-10-12-31-29(16-23)37(4,5)30-18-25(17-28-34(44)26-8-6-7-9-27(26)35(28)45)46-36(30)43(31)32-13-11-24(19-42-32)38(39,40)41/h8-23H,1-7H3;6-22H,1-5H3;9-19H,1-8H3;6-19H,1-5H3
• InChIKey: RFVYHRJICFPEDL-UHFFFAOYSA-N
• XLogP: 42.10
• TPSA: 201.08 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 185
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2505.16
LogP ≤ 5	42.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[9-(2,4-dimethylnaphthalen-1-yl)-4,4-dimethyl-6-(2,4,6-trimethylphenyl)thieno[2,3-b]quinolin-2-yl]methylidene]indene-1,3-dione;2-[[4,4-dimethyl-9-quinolin-4-yl-6-(2,4,6-trimethylphenyl)thieno[2,3-b]quinolin-2-yl]methylidene]indene-1,3-dione;2-[[4,4-dimethyl-9-[5-(trifluoromethyl)-2-pyridinyl]-6-(2,4,6-trimethylphenyl)thieno[2,3-b]quinolin-2-yl]methylidene]indene-1,3-dione;2-[[4,4-dimethyl-6-(2,4,6-trimethylphenyl)-9-(2,4,6-trimethylpyrimidin-5-yl)thieno[2,3-b]quinolin-2-yl]methylidene]indene-1,3-dione?

The IUPAC name of 2-[[9-(2,4-dimethylnaphthalen-1-yl)-4,4-dimethyl-6-(2,4,6-trimethylphenyl)thieno[2,3-b]quinolin-2-yl]methylidene]indene-1,3-dione;2-[[4,4-dimethyl-9-quinolin-4-yl-6-(2,4,6-trimethylphenyl)thieno[2,3-b]quinolin-2-yl]methylidene]indene-1,3-dione;2-[[4,4-dimethyl-9-[5-(trifluoromethyl)-2-pyridinyl]-6-(2,4,6-trimethylphenyl)thieno[2,3-b]quinolin-2-yl]methylidene]indene-1,3-dione;2-[[4,4-dimethyl-6-(2,4,6-trimethylphenyl)-9-(2,4,6-trimethylpyrimidin-5-yl)thieno[2,3-b]quinolin-2-yl]methylidene]indene-1,3-dione (CID 160614063) is 2-[[9-(2,4-dimethylnaphthalen-1-yl)-4,4-dimethyl-6-(2,4,6-trimethylphenyl)thieno[2,3-b]quinolin-2-yl]methylidene]indene-1,3-dione;2-[[4,4-dimethyl-9-quinolin-4-yl-6-(2,4,6-trimethylphenyl)thieno[2,3-b]quinolin-2-yl]methylidene]indene-1,3-dione;2-[[4,4-dimethyl-9-[5-(trifluoromethyl)-2-pyridinyl]-6-(2,4,6-trimethylphenyl)thieno[2,3-b]quinolin-2-yl]methylidene]indene-1,3-dione;2-[[4,4-dimethyl-6-(2,4,6-trimethylphenyl)-9-(2,4,6-trimethylpyrimidin-5-yl)thieno[2,3-b]quinolin-2-yl]methylidene]indene-1,3-dione.

What is the SMILES notation for 2-[[9-(2,4-dimethylnaphthalen-1-yl)-4,4-dimethyl-6-(2,4,6-trimethylphenyl)thieno[2,3-b]quinolin-2-yl]methylidene]indene-1,3-dione;2-[[4,4-dimethyl-9-quinolin-4-yl-6-(2,4,6-trimethylphenyl)thieno[2,3-b]quinolin-2-yl]methylidene]indene-1,3-dione;2-[[4,4-dimethyl-9-[5-(trifluoromethyl)-2-pyridinyl]-6-(2,4,6-trimethylphenyl)thieno[2,3-b]quinolin-2-yl]methylidene]indene-1,3-dione;2-[[4,4-dimethyl-6-(2,4,6-trimethylphenyl)-9-(2,4,6-trimethylpyrimidin-5-yl)thieno[2,3-b]quinolin-2-yl]methylidene]indene-1,3-dione?

The canonical SMILES for 2-[[9-(2,4-dimethylnaphthalen-1-yl)-4,4-dimethyl-6-(2,4,6-trimethylphenyl)thieno[2,3-b]quinolin-2-yl]methylidene]indene-1,3-dione;2-[[4,4-dimethyl-9-quinolin-4-yl-6-(2,4,6-trimethylphenyl)thieno[2,3-b]quinolin-2-yl]methylidene]indene-1,3-dione;2-[[4,4-dimethyl-9-[5-(trifluoromethyl)-2-pyridinyl]-6-(2,4,6-trimethylphenyl)thieno[2,3-b]quinolin-2-yl]methylidene]indene-1,3-dione;2-[[4,4-dimethyl-6-(2,4,6-trimethylphenyl)-9-(2,4,6-trimethylpyrimidin-5-yl)thieno[2,3-b]quinolin-2-yl]methylidene]indene-1,3-dione is Cc1cc(C)c(-c2ccc3c(c2)C(C)(C)c2cc(C=C4C(=O)c5ccccc5C4=O)sc2N3c2c(C)cc(C)c3ccccc23)c(C)c1.Cc1cc(C)c(-c2ccc3c(c2)C(C)(C)c2cc(C=C4C(=O)c5ccccc5C4=O)sc2N3c2c(C)nc(C)nc2C)c(C)c1.Cc1cc(C)c(-c2ccc3c(c2)C(C)(C)c2cc(C=C4C(=O)c5ccccc5C4=O)sc2N3c2ccc(C(F)(F)F)cn2)c(C)c1.Cc1cc(C)c(-c2ccc3c(c2)C(C)(C)c2cc(C=C4C(=O)c5ccccc5C4=O)sc2N3c2ccnc3ccccc23)c(C)c1.

What is the InChIKey of 2-[[9-(2,4-dimethylnaphthalen-1-yl)-4,4-dimethyl-6-(2,4,6-trimethylphenyl)thieno[2,3-b]quinolin-2-yl]methylidene]indene-1,3-dione;2-[[4,4-dimethyl-9-quinolin-4-yl-6-(2,4,6-trimethylphenyl)thieno[2,3-b]quinolin-2-yl]methylidene]indene-1,3-dione;2-[[4,4-dimethyl-9-[5-(trifluoromethyl)-2-pyridinyl]-6-(2,4,6-trimethylphenyl)thieno[2,3-b]quinolin-2-yl]methylidene]indene-1,3-dione;2-[[4,4-dimethyl-6-(2,4,6-trimethylphenyl)-9-(2,4,6-trimethylpyrimidin-5-yl)thieno[2,3-b]quinolin-2-yl]methylidene]indene-1,3-dione?

The InChIKey is RFVYHRJICFPEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H37NO2S.C41H32N2O2S.C39H35N3O2S.C38H29F3N2O2S/c1-24-18-26(3)39(27(4)19-24)29-16-17-38-36(21-29)44(6,7)37-23-30(22-35-41(46)33-14-10-11-15-34(33)42(35)47)48-43(37)45(38)40-28(5)20-25(2)31-12-8-9-13-32(31)40;1-23-18-24(2)37(25(3)19-23)26-14-15-36-32(20-26)41(4,5)33-22-27(21-31-38(44)28-10-6-7-11-29(28)39(31)45)46-40(33)43(36)35-16-17-42-34-13-9-8-12-30(34)35;1-20-15-21(2)34(22(3)16-20)26-13-14-33-31(17-26)39(7,8)32-19-27(18-30-36(43)28-11-9-10-12-29(28)37(30)44)45-38(32)42(33)35-23(4)40-25(6)41-24(35)5;1-20-14-21(2)33(22(3)15-20)23-10-12-31-29(16-23)37(4,5)30-18-25(17-28-34(44)26-8-6-7-9-27(26)35(28)45)46-36(30)43(31)32-13-11-24(19-42-32)38(39,40)41/h8-23H,1-7H3;6-22H,1-5H3;9-19H,1-8H3;6-19H,1-5H3.

What are the key properties of 2-[[9-(2,4-dimethylnaphthalen-1-yl)-4,4-dimethyl-6-(2,4,6-trimethylphenyl)thieno[2,3-b]quinolin-2-yl]methylidene]indene-1,3-dione;2-[[4,4-dimethyl-9-quinolin-4-yl-6-(2,4,6-trimethylphenyl)thieno[2,3-b]quinolin-2-yl]methylidene]indene-1,3-dione;2-[[4,4-dimethyl-9-[5-(trifluoromethyl)-2-pyridinyl]-6-(2,4,6-trimethylphenyl)thieno[2,3-b]quinolin-2-yl]methylidene]indene-1,3-dione;2-[[4,4-dimethyl-6-(2,4,6-trimethylphenyl)-9-(2,4,6-trimethylpyrimidin-5-yl)thieno[2,3-b]quinolin-2-yl]methylidene]indene-1,3-dione?

2-[[9-(2,4-dimethylnaphthalen-1-yl)-4,4-dimethyl-6-(2,4,6-trimethylphenyl)thieno[2,3-b]quinolin-2-yl]methylidene]indene-1,3-dione;2-[[4,4-dimethyl-9-quinolin-4-yl-6-(2,4,6-trimethylphenyl)thieno[2,3-b]quinolin-2-yl]methylidene]indene-1,3-dione;2-[[4,4-dimethyl-9-[5-(trifluoromethyl)-2-pyridinyl]-6-(2,4,6-trimethylphenyl)thieno[2,3-b]quinolin-2-yl]methylidene]indene-1,3-dione;2-[[4,4-dimethyl-6-(2,4,6-trimethylphenyl)-9-(2,4,6-trimethylpyrimidin-5-yl)thieno[2,3-b]quinolin-2-yl]methylidene]indene-1,3-dione has a molecular weight of 2505.16 g/mol, XLogP of 42.10, 12 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[9-(2,4-dimethylnaphthalen-1-yl)-4,4-dimethyl-6-(2,4,6-trimethylphenyl)thieno[2,3-b]quinolin-2-yl]methylidene]indene-1,3-dione;2-[[4,4-dimethyl-9-quinolin-4-yl-6-(2,4,6-trimethylphenyl)thieno[2,3-b]quinolin-2-yl]methylidene]indene-1,3-dione;2-[[4,4-dimethyl-9-[5-(trifluoromethyl)-2-pyridinyl]-6-(2,4,6-trimethylphenyl)thieno[2,3-b]quinolin-2-yl]methylidene]indene-1,3-dione;2-[[4,4-dimethyl-6-(2,4,6-trimethylphenyl)-9-(2,4,6-trimethylpyrimidin-5-yl)thieno[2,3-b]quinolin-2-yl]methylidene]indene-1,3-dione is sourced from PubChem (CID 160614063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).