3-[[5-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]thiophen-2-yl]-naphthalen-1-ylamino]benzonitrile

C35H20N2O2S — CID 129181524

IUPAC3-[[5-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]thiophen-2-yl]-naphthalen-1-ylamino]benzonitrile
SMILESN#Cc1cccc(N(c2ccc(C=C3C(=O)c4cc5ccccc5cc4C3=O)s2)c2cccc3ccccc23)c1
InChIInChI=1S/C35H20N2O2S/c36-21-22-7-5-12-26(17-22)37(32-14-6-11-23-8-3-4-13-28(23)32)33-16-15-27(40-33)20-31-34(38)29-18-24-9-1-2-10-25(24)19-30(29)35(31)39/h1-20H
InChIKeyXRYQYROOHVVMOY-UHFFFAOYSA-N
MW532.62 g/mol
LogP8.86
Rot. Bonds4

About 3-[[5-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]thiophen-2-yl]-naphthalen-1-ylamino]benzonitrile

3-[[5-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]thiophen-2-yl]-naphthalen-1-ylamino]benzonitrile (PubChem CID 129181524) has the molecular formula C35H20N2O2S and a molecular weight of 532.62 g/mol. Its IUPAC name is 3-[[5-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]thiophen-2-yl]-naphthalen-1-ylamino]benzonitrile.

Molecular Properties

Compound Name3-[[5-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]thiophen-2-yl]-naphthalen-1-ylamino]benzonitrile
PubChem CID129181524
Molecular FormulaC35H20N2O2S
Molecular Weight532.62 g/mol
Exact Mass532.12
IUPAC Name3-[[5-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]thiophen-2-yl]-naphthalen-1-ylamino]benzonitrile
SMILESN#Cc1cccc(N(c2ccc(C=C3C(=O)c4cc5ccccc5cc4C3=O)s2)c2cccc3ccccc23)c1
InChIInChI=1S/C35H20N2O2S/c36-21-22-7-5-12-26(17-22)37(32-14-6-11-23-8-3-4-13-28(23)32)33-16-15-27(40-33)20-31-34(38)29-18-24-9-1-2-10-25(24)19-30(29)35(31)39/h1-20H
InChIKeyXRYQYROOHVVMOY-UHFFFAOYSA-N
XLogP8.86
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.62
LogP ≤ 58.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-[[5-(3-chloro-N-(4-chloronaphthalen-1-yl)anilino)thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 129181637
2-[[5-(3-chloro-N-(4-methylnaphthalen-1-yl)anilino)thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 126637131
(5E)-1,4-dimethyl-5-[[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile
CID 121364175
3-[[5-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]selenophen-2-yl]-(5-methylnaphthalen-1-yl)amino]benzonitrile
CID 140718587
(2Z)-4,5,6,7-tetrafluoro-2-[[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]-3H-inden-1-one
CID 146551923
3-[methyl(naphthalen-1-yl)amino]benzonitrile
CID 70645311
2-[[6-(N-naphthalen-1-ylanilino)naphthalen-2-yl]methylidene]indene-1,3-dione
CID 51348392
2-[[5-(N-phenylanilino)thiophen-2-yl]methylidene]cyclopenta[l]phenanthrene-1,3-dione
CID 126733935
4-(N-[4-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]phenyl]anilino)benzonitrile
CID 138637061
2-[[5-(3-chloro-N-naphthalen-1-ylanilino)thiophen-2-yl]methyl]cyclopenta[b]naphthalene-1,3-dione
CID 146551100
(E)-2-cyano-3-[5-[5-[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
CID 59253724
2-[[2-hydroxy-4-(N-naphthalen-1-ylanilino)phenyl]methylidene]indene-1,3-dione
CID 175154883

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]thiophen-2-yl]-naphthalen-1-ylamino]benzonitrile?
The IUPAC name of 3-[[5-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]thiophen-2-yl]-naphthalen-1-ylamino]benzonitrile (CID 129181524) is 3-[[5-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]thiophen-2-yl]-naphthalen-1-ylamino]benzonitrile.
What is the SMILES notation for 3-[[5-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]thiophen-2-yl]-naphthalen-1-ylamino]benzonitrile?
The canonical SMILES for 3-[[5-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]thiophen-2-yl]-naphthalen-1-ylamino]benzonitrile is N#Cc1cccc(N(c2ccc(C=C3C(=O)c4cc5ccccc5cc4C3=O)s2)c2cccc3ccccc23)c1.
What is the InChIKey of 3-[[5-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]thiophen-2-yl]-naphthalen-1-ylamino]benzonitrile?
The InChIKey is XRYQYROOHVVMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H20N2O2S/c36-21-22-7-5-12-26(17-22)37(32-14-6-11-23-8-3-4-13-28(23)32)33-16-15-27(40-33)20-31-34(38)29-18-24-9-1-2-10-25(24)19-30(29)35(31)39/h1-20H.
What are the key properties of 3-[[5-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]thiophen-2-yl]-naphthalen-1-ylamino]benzonitrile?
3-[[5-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]thiophen-2-yl]-naphthalen-1-ylamino]benzonitrile has a molecular weight of 532.62 g/mol, XLogP of 8.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]thiophen-2-yl]-naphthalen-1-ylamino]benzonitrile is sourced from PubChem (CID 129181524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).