2-[[6-[N-(1-benzothiophen-2-yl)anilino]-4,4-dimethylindeno[1,2-b]thiophen-2-yl]methylidene]indene-1,3-dione;2-[[6-[(2,6-dimethyl-4-pyridinyl)-naphthalen-2-ylamino]-4,4-dimethylindeno[1,2-b]thiophen-2-yl]methylidene]indene-1,3-dione;2-[[4,4-dimethyl-6-(N-quinolin-3-ylanilino)indeno[1,2-b]thiophen-2-yl]methylidene]indene-1,3-dione

C115H81N5O6S4 — CID 158780022

About 2-[[6-[N-(1-benzothiophen-2-yl)anilino]-4,4-dimethylindeno[1,2-b]thiophen-2-yl]methylidene]indene-1,3-dione;2-[[6-[(2,6-dimethyl-4-pyridinyl)-naphthalen-2-ylamino]-4,4-dimethylindeno[1,2-b]thiophen-2-yl]methylidene]indene-1,3-dione;2-[[4,4-dimethyl-6-(N-quinolin-3-ylanilino)indeno[1,2-b]thiophen-2-yl]methylidene]indene-1,3-dione

2-[[6-[N-(1-benzothiophen-2-yl)anilino]-4,4-dimethylindeno[1,2-b]thiophen-2-yl]methylidene]indene-1,3-dione;2-[[6-[(2,6-dimethyl-4-pyridinyl)-naphthalen-2-ylamino]-4,4-dimethylindeno[1,2-b]thiophen-2-yl]methylidene]indene-1,3-dione;2-[[4,4-dimethyl-6-(N-quinolin-3-ylanilino)indeno[1,2-b]thiophen-2-yl]methylidene]indene-1,3-dione (PubChem CID 158780022) has the molecular formula C115H81N5O6S4 and a molecular weight of 1757.21 g/mol. Its IUPAC name is 2-[[6-[N-(1-benzothiophen-2-yl)anilino]-4,4-dimethylindeno[1,2-b]thiophen-2-yl]methylidene]indene-1,3-dione;2-[[6-[(2,6-dimethyl-4-pyridinyl)-naphthalen-2-ylamino]-4,4-dimethylindeno[1,2-b]thiophen-2-yl]methylidene]indene-1,3-dione;2-[[4,4-dimethyl-6-(N-quinolin-3-ylanilino)indeno[1,2-b]thiophen-2-yl]methylidene]indene-1,3-dione.

Molecular Properties

• Compound Name: 2-[[6-[N-(1-benzothiophen-2-yl)anilino]-4,4-dimethylindeno[1,2-b]thiophen-2-yl]methylidene]indene-1,3-dione;2-[[6-[(2,6-dimethyl-4-pyridinyl)-naphthalen-2-ylamino]-4,4-dimethylindeno[1,2-b]thiophen-2-yl]methylidene]indene-1,3-dione;2-[[4,4-dimethyl-6-(N-quinolin-3-ylanilino)indeno[1,2-b]thiophen-2-yl]methylidene]indene-1,3-dione
• PubChem CID: 158780022
• Molecular Formula: C115H81N5O6S4
• Molecular Weight: 1757.21 g/mol
• Exact Mass: 1755.51
• IUPAC Name: 2-[[6-[N-(1-benzothiophen-2-yl)anilino]-4,4-dimethylindeno[1,2-b]thiophen-2-yl]methylidene]indene-1,3-dione;2-[[6-[(2,6-dimethyl-4-pyridinyl)-naphthalen-2-ylamino]-4,4-dimethylindeno[1,2-b]thiophen-2-yl]methylidene]indene-1,3-dione;2-[[4,4-dimethyl-6-(N-quinolin-3-ylanilino)indeno[1,2-b]thiophen-2-yl]methylidene]indene-1,3-dione
• SMILES: CC1(C)c2cc(N(c3ccccc3)c3cc4ccccc4s3)ccc2-c2sc(C=C3C(=O)c4ccccc4C3=O)cc21.CC1(C)c2cc(N(c3ccccc3)c3cnc4ccccc4c3)ccc2-c2sc(C=C3C(=O)c4ccccc4C3=O)cc21.Cc1cc(N(c2ccc3c(c2)C(C)(C)c2cc(C=C4C(=O)c5ccccc5C4=O)sc2-3)c2ccc3ccccc3c2)cc(C)n1
• InChI: InChI=1S/C40H30N2O2S.C38H26N2O2S.C37H25NO2S2/c1-23-17-29(18-24(2)41-23)42(27-14-13-25-9-5-6-10-26(25)19-27)28-15-16-33-35(20-28)40(3,4)36-22-30(45-39(33)36)21-34-37(43)31-11-7-8-12-32(31)38(34)44;1-38(2)32-19-25(40(24-11-4-3-5-12-24)26-18-23-10-6-9-15-34(23)39-22-26)16-17-30(32)37-33(38)21-27(43-37)20-31-35(41)28-13-7-8-14-29(28)36(31)42;1-37(2)30-19-24(38(23-11-4-3-5-12-23)33-18-22-10-6-9-15-32(22)42-33)16-17-28(30)36-31(37)21-25(41-36)20-29-34(39)26-13-7-8-14-27(26)35(29)40/h5-22H,1-4H3;3-22H,1-2H3;3-21H,1-2H3
• InChIKey: IQYMCSCZIQIKTN-UHFFFAOYSA-N
• XLogP: 29.89
• TPSA: 137.92 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1757.21
LogP ≤ 5	29.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

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-[[6-[N-(1-benzothiophen-2-yl)anilino]-4,4-dimethylindeno[1,2-b]thiophen-2-yl]methylidene]indene-1,3-dione;2-[[6-[(2,6-dimethyl-4-pyridinyl)-naphthalen-2-ylamino]-4,4-dimethylindeno[1,2-b]thiophen-2-yl]methylidene]indene-1,3-dione;2-[[4,4-dimethyl-6-(N-quinolin-3-ylanilino)indeno[1,2-b]thiophen-2-yl]methylidene]indene-1,3-dione?

The IUPAC name of 2-[[6-[N-(1-benzothiophen-2-yl)anilino]-4,4-dimethylindeno[1,2-b]thiophen-2-yl]methylidene]indene-1,3-dione;2-[[6-[(2,6-dimethyl-4-pyridinyl)-naphthalen-2-ylamino]-4,4-dimethylindeno[1,2-b]thiophen-2-yl]methylidene]indene-1,3-dione;2-[[4,4-dimethyl-6-(N-quinolin-3-ylanilino)indeno[1,2-b]thiophen-2-yl]methylidene]indene-1,3-dione (CID 158780022) is 2-[[6-[N-(1-benzothiophen-2-yl)anilino]-4,4-dimethylindeno[1,2-b]thiophen-2-yl]methylidene]indene-1,3-dione;2-[[6-[(2,6-dimethyl-4-pyridinyl)-naphthalen-2-ylamino]-4,4-dimethylindeno[1,2-b]thiophen-2-yl]methylidene]indene-1,3-dione;2-[[4,4-dimethyl-6-(N-quinolin-3-ylanilino)indeno[1,2-b]thiophen-2-yl]methylidene]indene-1,3-dione.

What is the SMILES notation for 2-[[6-[N-(1-benzothiophen-2-yl)anilino]-4,4-dimethylindeno[1,2-b]thiophen-2-yl]methylidene]indene-1,3-dione;2-[[6-[(2,6-dimethyl-4-pyridinyl)-naphthalen-2-ylamino]-4,4-dimethylindeno[1,2-b]thiophen-2-yl]methylidene]indene-1,3-dione;2-[[4,4-dimethyl-6-(N-quinolin-3-ylanilino)indeno[1,2-b]thiophen-2-yl]methylidene]indene-1,3-dione?

The canonical SMILES for 2-[[6-[N-(1-benzothiophen-2-yl)anilino]-4,4-dimethylindeno[1,2-b]thiophen-2-yl]methylidene]indene-1,3-dione;2-[[6-[(2,6-dimethyl-4-pyridinyl)-naphthalen-2-ylamino]-4,4-dimethylindeno[1,2-b]thiophen-2-yl]methylidene]indene-1,3-dione;2-[[4,4-dimethyl-6-(N-quinolin-3-ylanilino)indeno[1,2-b]thiophen-2-yl]methylidene]indene-1,3-dione is CC1(C)c2cc(N(c3ccccc3)c3cc4ccccc4s3)ccc2-c2sc(C=C3C(=O)c4ccccc4C3=O)cc21.CC1(C)c2cc(N(c3ccccc3)c3cnc4ccccc4c3)ccc2-c2sc(C=C3C(=O)c4ccccc4C3=O)cc21.Cc1cc(N(c2ccc3c(c2)C(C)(C)c2cc(C=C4C(=O)c5ccccc5C4=O)sc2-3)c2ccc3ccccc3c2)cc(C)n1.

What is the InChIKey of 2-[[6-[N-(1-benzothiophen-2-yl)anilino]-4,4-dimethylindeno[1,2-b]thiophen-2-yl]methylidene]indene-1,3-dione;2-[[6-[(2,6-dimethyl-4-pyridinyl)-naphthalen-2-ylamino]-4,4-dimethylindeno[1,2-b]thiophen-2-yl]methylidene]indene-1,3-dione;2-[[4,4-dimethyl-6-(N-quinolin-3-ylanilino)indeno[1,2-b]thiophen-2-yl]methylidene]indene-1,3-dione?

The InChIKey is IQYMCSCZIQIKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30N2O2S.C38H26N2O2S.C37H25NO2S2/c1-23-17-29(18-24(2)41-23)42(27-14-13-25-9-5-6-10-26(25)19-27)28-15-16-33-35(20-28)40(3,4)36-22-30(45-39(33)36)21-34-37(43)31-11-7-8-12-32(31)38(34)44;1-38(2)32-19-25(40(24-11-4-3-5-12-24)26-18-23-10-6-9-15-34(23)39-22-26)16-17-30(32)37-33(38)21-27(43-37)20-31-35(41)28-13-7-8-14-29(28)36(31)42;1-37(2)30-19-24(38(23-11-4-3-5-12-23)33-18-22-10-6-9-15-32(22)42-33)16-17-28(30)36-31(37)21-25(41-36)20-29-34(39)26-13-7-8-14-27(26)35(29)40/h5-22H,1-4H3;3-22H,1-2H3;3-21H,1-2H3.

What are the key properties of 2-[[6-[N-(1-benzothiophen-2-yl)anilino]-4,4-dimethylindeno[1,2-b]thiophen-2-yl]methylidene]indene-1,3-dione;2-[[6-[(2,6-dimethyl-4-pyridinyl)-naphthalen-2-ylamino]-4,4-dimethylindeno[1,2-b]thiophen-2-yl]methylidene]indene-1,3-dione;2-[[4,4-dimethyl-6-(N-quinolin-3-ylanilino)indeno[1,2-b]thiophen-2-yl]methylidene]indene-1,3-dione?

2-[[6-[N-(1-benzothiophen-2-yl)anilino]-4,4-dimethylindeno[1,2-b]thiophen-2-yl]methylidene]indene-1,3-dione;2-[[6-[(2,6-dimethyl-4-pyridinyl)-naphthalen-2-ylamino]-4,4-dimethylindeno[1,2-b]thiophen-2-yl]methylidene]indene-1,3-dione;2-[[4,4-dimethyl-6-(N-quinolin-3-ylanilino)indeno[1,2-b]thiophen-2-yl]methylidene]indene-1,3-dione has a molecular weight of 1757.21 g/mol, XLogP of 29.89, 12 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[N-(1-benzothiophen-2-yl)anilino]-4,4-dimethylindeno[1,2-b]thiophen-2-yl]methylidene]indene-1,3-dione;2-[[6-[(2,6-dimethyl-4-pyridinyl)-naphthalen-2-ylamino]-4,4-dimethylindeno[1,2-b]thiophen-2-yl]methylidene]indene-1,3-dione;2-[[4,4-dimethyl-6-(N-quinolin-3-ylanilino)indeno[1,2-b]thiophen-2-yl]methylidene]indene-1,3-dione is sourced from PubChem (CID 158780022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).