N-[5-[6-[5-(dicyanomethylideneamino)thiophen-2-yl]-4,8-dimethylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;2-[[2-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-4,8-dimethyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]methylidene]-5,6-difluoroindene-1,3-dione;2-[[2-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-4,8-dimethyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[2-[(1,3-dioxoinden-2-ylidene)methyl]-4,8-dimethyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]methylidene]indene-1,3-dione — IUPAC name, SMILES, InChIKey & properties

Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About N-[5-[6-[5-(dicyanomethylideneamino)thiophen-2-yl]-4,8-dimethylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;2-[[2-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-4,8-dimethyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]methylidene]-5,6-difluoroindene-1,3-dione;2-[[2-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-4,8-dimethyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[2-[(1,3-dioxoinden-2-ylidene)methyl]-4,8-dimethyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]methylidene]indene-1,3-dione

N-[5-[6-[5-(dicyanomethylideneamino)thiophen-2-yl]-4,8-dimethylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;2-[[2-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-4,8-dimethyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]methylidene]-5,6-difluoroindene-1,3-dione;2-[[2-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-4,8-dimethyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[2-[(1,3-dioxoinden-2-ylidene)methyl]-4,8-dimethyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]methylidene]indene-1,3-dione (PubChem CID 165077966) has the molecular formula C114H66F4N14O12S10 and a molecular weight of 2220.53 g/mol. Its IUPAC name is N-[5-[6-[5-(dicyanomethylideneamino)thiophen-2-yl]-4,8-dimethylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;2-[[2-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-4,8-dimethyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]methylidene]-5,6-difluoroindene-1,3-dione;2-[[2-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-4,8-dimethyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[2-[(1,3-dioxoinden-2-ylidene)methyl]-4,8-dimethyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]methylidene]indene-1,3-dione.

Molecular Properties

Compound Name	N-[5-[6-[5-(dicyanomethylideneamino)thiophen-2-yl]-4,8-dimethylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;2-[[2-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-4,8-dimethyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]methylidene]-5,6-difluoroindene-1,3-dione;2-[[2-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-4,8-dimethyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[2-[(1,3-dioxoinden-2-ylidene)methyl]-4,8-dimethyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]methylidene]indene-1,3-dione
PubChem CID	165077966
Molecular Formula	C114H66F4N14O12S10
Molecular Weight	2220.53 g/mol
Exact Mass	2218.21
IUPAC Name	N-[5-[6-[5-(dicyanomethylideneamino)thiophen-2-yl]-4,8-dimethylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;2-[[2-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-4,8-dimethyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]methylidene]-5,6-difluoroindene-1,3-dione;2-[[2-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-4,8-dimethyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[2-[(1,3-dioxoinden-2-ylidene)methyl]-4,8-dimethyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]methylidene]indene-1,3-dione
SMILES	Cc1c2nc(C=C3C(=O)c4cc(F)c(F)cc4C3=O)sc2c(C)c2nc(C=C3C(=O)c4cc(F)c(F)cc4C3=O)sc12.Cc1c2nc(C=C3C(=O)c4ccccc4C3=O)sc2c(C)c2nc(C=C3C(=O)c4ccccc4C3=O)sc12.Cc1c2nc(N=C3C(=O)C4CCCCC4C3=O)sc2c(C)c2nc(N=C3C(=O)C4CCCCC4C3=O)sc12.[C-]#[N+]C(C#N)=Nc1ccc(-c2cc3c(C)c4sc(-c5ccc(N=C(C#N)C#N)s5)cc4c(C)c3s2)s1
InChI	InChI=1S/C30H12F4N2O4S2.C30H16N2O4S2.C28H26N4O4S2.C26H12N6S4/c1-9-23-30(42-21(35-23)7-15-25(37)11-3-17(31)18(32)4-12(11)26(15)38)10(2)24-29(9)41-22(36-24)8-16-27(39)13-5-19(33)20(34)6-14(13)28(16)40;1-13-23-30(38-21(31-23)11-19-25(33)15-7-3-4-8-16(15)26(19)34)14(2)24-29(13)37-22(32-24)12-20-27(35)17-9-5-6-10-18(17)28(20)36;1-11-17-26(38-27(29-17)31-19-21(33)13-7-3-4-8-14(13)22(19)34)12(2)18-25(11)37-28(30-18)32-20-23(35)15-9-5-6-10-16(15)24(20)36;1-13-16-8-20(18-4-6-23(33-18)31-15(10-27)11-28)35-25(16)14(2)17-9-21(36-26(13)17)19-5-7-24(34-19)32-22(12-29)30-3/h3-8H,1-2H3;3-12H,1-2H3;13-16H,3-10H2,1-2H3;4-9H,1-2H3
InChIKey	PFJIEXHVHOWIER-UHFFFAOYSA-N
XLogP	27.82
TPSA	407.35 Å²
H-Bond Donors
H-Bond Acceptors	35
Rotatable Bonds	10
Heavy Atoms	154
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2220.53
LogP ≤ 5	27.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-[5-[6-[5-(dicyanomethylideneamino)thiophen-2-yl]-4,8-dimethylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;2-[[2-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-4,8-dimethyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]methylidene]-5,6-difluoroindene-1,3-dione;2-[[2-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-4,8-dimethyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[2-[(1,3-dioxoinden-2-ylidene)methyl]-4,8-dimethyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]methylidene]indene-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[6-[5-(dicyanomethylideneamino)thiophen-2-yl]-4,8-dimethylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;2-[[2-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-4,8-dimethyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]methylidene]-5,6-difluoroindene-1,3-dione;2-[[2-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-4,8-dimethyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[2-[(1,3-dioxoinden-2-ylidene)methyl]-4,8-dimethyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]methylidene]indene-1,3-dione?

The IUPAC name of N-[5-[6-[5-(dicyanomethylideneamino)thiophen-2-yl]-4,8-dimethylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;2-[[2-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-4,8-dimethyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]methylidene]-5,6-difluoroindene-1,3-dione;2-[[2-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-4,8-dimethyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[2-[(1,3-dioxoinden-2-ylidene)methyl]-4,8-dimethyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]methylidene]indene-1,3-dione (CID 165077966) is N-[5-[6-[5-(dicyanomethylideneamino)thiophen-2-yl]-4,8-dimethylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;2-[[2-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-4,8-dimethyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]methylidene]-5,6-difluoroindene-1,3-dione;2-[[2-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-4,8-dimethyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[2-[(1,3-dioxoinden-2-ylidene)methyl]-4,8-dimethyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]methylidene]indene-1,3-dione.

What is the SMILES notation for N-[5-[6-[5-(dicyanomethylideneamino)thiophen-2-yl]-4,8-dimethylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;2-[[2-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-4,8-dimethyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]methylidene]-5,6-difluoroindene-1,3-dione;2-[[2-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-4,8-dimethyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[2-[(1,3-dioxoinden-2-ylidene)methyl]-4,8-dimethyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]methylidene]indene-1,3-dione?

The canonical SMILES for N-[5-[6-[5-(dicyanomethylideneamino)thiophen-2-yl]-4,8-dimethylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;2-[[2-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-4,8-dimethyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]methylidene]-5,6-difluoroindene-1,3-dione;2-[[2-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-4,8-dimethyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[2-[(1,3-dioxoinden-2-ylidene)methyl]-4,8-dimethyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]methylidene]indene-1,3-dione is Cc1c2nc(C=C3C(=O)c4cc(F)c(F)cc4C3=O)sc2c(C)c2nc(C=C3C(=O)c4cc(F)c(F)cc4C3=O)sc12.Cc1c2nc(C=C3C(=O)c4ccccc4C3=O)sc2c(C)c2nc(C=C3C(=O)c4ccccc4C3=O)sc12.Cc1c2nc(N=C3C(=O)C4CCCCC4C3=O)sc2c(C)c2nc(N=C3C(=O)C4CCCCC4C3=O)sc12.[C-]#[N+]C(C#N)=Nc1ccc(-c2cc3c(C)c4sc(-c5ccc(N=C(C#N)C#N)s5)cc4c(C)c3s2)s1.

What is the InChIKey of N-[5-[6-[5-(dicyanomethylideneamino)thiophen-2-yl]-4,8-dimethylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;2-[[2-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-4,8-dimethyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]methylidene]-5,6-difluoroindene-1,3-dione;2-[[2-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-4,8-dimethyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[2-[(1,3-dioxoinden-2-ylidene)methyl]-4,8-dimethyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]methylidene]indene-1,3-dione?

The InChIKey is PFJIEXHVHOWIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H12F4N2O4S2.C30H16N2O4S2.C28H26N4O4S2.C26H12N6S4/c1-9-23-30(42-21(35-23)7-15-25(37)11-3-17(31)18(32)4-12(11)26(15)38)10(2)24-29(9)41-22(36-24)8-16-27(39)13-5-19(33)20(34)6-14(13)28(16)40;1-13-23-30(38-21(31-23)11-19-25(33)15-7-3-4-8-16(15)26(19)34)14(2)24-29(13)37-22(32-24)12-20-27(35)17-9-5-6-10-18(17)28(20)36;1-11-17-26(38-27(29-17)31-19-21(33)13-7-3-4-8-14(13)22(19)34)12(2)18-25(11)37-28(30-18)32-20-23(35)15-9-5-6-10-16(15)24(20)36;1-13-16-8-20(18-4-6-23(33-18)31-15(10-27)11-28)35-25(16)14(2)17-9-21(36-26(13)17)19-5-7-24(34-19)32-22(12-29)30-3/h3-8H,1-2H3;3-12H,1-2H3;13-16H,3-10H2,1-2H3;4-9H,1-2H3.

What are the key properties of N-[5-[6-[5-(dicyanomethylideneamino)thiophen-2-yl]-4,8-dimethylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;2-[[2-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-4,8-dimethyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]methylidene]-5,6-difluoroindene-1,3-dione;2-[[2-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-4,8-dimethyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[2-[(1,3-dioxoinden-2-ylidene)methyl]-4,8-dimethyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]methylidene]indene-1,3-dione?

Where does this data come from?

All data for N-[5-[6-[5-(dicyanomethylideneamino)thiophen-2-yl]-4,8-dimethylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;2-[[2-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-4,8-dimethyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]methylidene]-5,6-difluoroindene-1,3-dione;2-[[2-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-4,8-dimethyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[2-[(1,3-dioxoinden-2-ylidene)methyl]-4,8-dimethyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]methylidene]indene-1,3-dione is sourced from PubChem (CID 165077966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).