4-[2-[(5,6-dichloro-1,3-dioxoinden-2-ylidene)methyl]-1-phenylthieno[2,3-d]imidazol-5-yl]benzonitrile

C28H13Cl2N3O2S — CID 170174823

IUPAC4-[2-[(5,6-dichloro-1,3-dioxoinden-2-ylidene)methyl]-1-phenylthieno[2,3-d]imidazol-5-yl]benzonitrile
SMILESN#Cc1ccc(-c2cc3c(nc(C=C4C(=O)c5cc(Cl)c(Cl)cc5C4=O)n3-c3ccccc3)s2)cc1
InChIInChI=1S/C28H13Cl2N3O2S/c29-21-10-18-19(11-22(21)30)27(35)20(26(18)34)12-25-32-28-23(33(25)17-4-2-1-3-5-17)13-24(36-28)16-8-6-15(14-31)7-9-16/h1-13H
InChIKeyPKMQSZHBDRSQOZ-UHFFFAOYSA-N
MW526.40 g/mol
LogP7.40
Rot. Bonds3

About 4-[2-[(5,6-dichloro-1,3-dioxoinden-2-ylidene)methyl]-1-phenylthieno[2,3-d]imidazol-5-yl]benzonitrile

4-[2-[(5,6-dichloro-1,3-dioxoinden-2-ylidene)methyl]-1-phenylthieno[2,3-d]imidazol-5-yl]benzonitrile (PubChem CID 170174823) has the molecular formula C28H13Cl2N3O2S and a molecular weight of 526.40 g/mol. Its IUPAC name is 4-[2-[(5,6-dichloro-1,3-dioxoinden-2-ylidene)methyl]-1-phenylthieno[2,3-d]imidazol-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-[(5,6-dichloro-1,3-dioxoinden-2-ylidene)methyl]-1-phenylthieno[2,3-d]imidazol-5-yl]benzonitrile
PubChem CID170174823
Molecular FormulaC28H13Cl2N3O2S
Molecular Weight526.40 g/mol
Exact Mass525.01
IUPAC Name4-[2-[(5,6-dichloro-1,3-dioxoinden-2-ylidene)methyl]-1-phenylthieno[2,3-d]imidazol-5-yl]benzonitrile
SMILESN#Cc1ccc(-c2cc3c(nc(C=C4C(=O)c5cc(Cl)c(Cl)cc5C4=O)n3-c3ccccc3)s2)cc1
InChIInChI=1S/C28H13Cl2N3O2S/c29-21-10-18-19(11-22(21)30)27(35)20(26(18)34)12-25-32-28-23(33(25)17-4-2-1-3-5-17)13-24(36-28)16-8-6-15(14-31)7-9-16/h1-13H
InChIKeyPKMQSZHBDRSQOZ-UHFFFAOYSA-N
XLogP7.40
TPSA75.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.40
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

4-[2-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-1-phenylthieno[2,3-d]imidazol-5-yl]benzonitrile
CID 170174815
2-[(1,5-diphenylthieno[2,3-d]imidazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 168735825
2-[(2Z)-2-[(1,5-diphenylthieno[2,3-d]imidazol-2-yl)methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 170174804
2-[(1,5-diphenylthieno[2,3-d]imidazol-2-yl)methylidene]-4,7-difluoroindene-1,3-dione
CID 168736136
(2Z)-2-isocyano-2-[(2Z)-2-[[5-(4-isocyanophenyl)-1-phenylthieno[2,3-d]imidazol-2-yl]methylidene]-3-oxoinden-1-ylidene]acetonitrile
CID 168735635
(5Z)-1-ethyl-5-[[5-(4-isocyanophenyl)-1-phenylthieno[2,3-d]imidazol-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 168735544
(5E)-5-[(1,5-diphenylthieno[2,3-d]imidazol-2-yl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 168735450
(2Z)-2-[[5-(1-benzothiophen-2-yl)-1-phenylthieno[2,3-d]imidazol-2-yl]methylidene]-1H-cyclopenta[b]naphthalen-3-one
CID 170174838
4-(N-[4-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]phenyl]anilino)benzonitrile
CID 138637061
2-[[5-(4-fluorophenyl)-4-methyl-1-phenylpyrrolo[2,3-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 168736354
4-[5-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]furo[2,3-d][1,3]thiazol-2-yl]benzonitrile
CID 170175243
2-[[5-phenyl-1-(4-phenylphenyl)furo[2,3-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 168735658

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(5,6-dichloro-1,3-dioxoinden-2-ylidene)methyl]-1-phenylthieno[2,3-d]imidazol-5-yl]benzonitrile?
The IUPAC name of 4-[2-[(5,6-dichloro-1,3-dioxoinden-2-ylidene)methyl]-1-phenylthieno[2,3-d]imidazol-5-yl]benzonitrile (CID 170174823) is 4-[2-[(5,6-dichloro-1,3-dioxoinden-2-ylidene)methyl]-1-phenylthieno[2,3-d]imidazol-5-yl]benzonitrile.
What is the SMILES notation for 4-[2-[(5,6-dichloro-1,3-dioxoinden-2-ylidene)methyl]-1-phenylthieno[2,3-d]imidazol-5-yl]benzonitrile?
The canonical SMILES for 4-[2-[(5,6-dichloro-1,3-dioxoinden-2-ylidene)methyl]-1-phenylthieno[2,3-d]imidazol-5-yl]benzonitrile is N#Cc1ccc(-c2cc3c(nc(C=C4C(=O)c5cc(Cl)c(Cl)cc5C4=O)n3-c3ccccc3)s2)cc1.
What is the InChIKey of 4-[2-[(5,6-dichloro-1,3-dioxoinden-2-ylidene)methyl]-1-phenylthieno[2,3-d]imidazol-5-yl]benzonitrile?
The InChIKey is PKMQSZHBDRSQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H13Cl2N3O2S/c29-21-10-18-19(11-22(21)30)27(35)20(26(18)34)12-25-32-28-23(33(25)17-4-2-1-3-5-17)13-24(36-28)16-8-6-15(14-31)7-9-16/h1-13H.
What are the key properties of 4-[2-[(5,6-dichloro-1,3-dioxoinden-2-ylidene)methyl]-1-phenylthieno[2,3-d]imidazol-5-yl]benzonitrile?
4-[2-[(5,6-dichloro-1,3-dioxoinden-2-ylidene)methyl]-1-phenylthieno[2,3-d]imidazol-5-yl]benzonitrile has a molecular weight of 526.40 g/mol, XLogP of 7.40, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(5,6-dichloro-1,3-dioxoinden-2-ylidene)methyl]-1-phenylthieno[2,3-d]imidazol-5-yl]benzonitrile is sourced from PubChem (CID 170174823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).