2-[[5-(3-chloro-N-(4-chloronaphthalen-1-yl)anilino)thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione

C34H19Cl2NO2S — CID 129181637

IUPAC2-[[5-(3-chloro-N-(4-chloronaphthalen-1-yl)anilino)thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
SMILESO=C1C(=Cc2ccc(N(c3cccc(Cl)c3)c3ccc(Cl)c4ccccc34)s2)C(=O)c2cc3ccccc3cc21
InChIInChI=1S/C34H19Cl2NO2S/c35-22-8-5-9-23(18-22)37(31-14-13-30(36)25-10-3-4-11-26(25)31)32-15-12-24(40-32)19-29-33(38)27-16-20-6-1-2-7-21(20)17-28(27)34(29)39/h1-19H
InChIKeyLAUXCSXEOJNSAS-UHFFFAOYSA-N
MW576.50 g/mol
LogP10.29
Rot. Bonds4

About 2-[[5-(3-chloro-N-(4-chloronaphthalen-1-yl)anilino)thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione

2-[[5-(3-chloro-N-(4-chloronaphthalen-1-yl)anilino)thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (PubChem CID 129181637) has the molecular formula C34H19Cl2NO2S and a molecular weight of 576.50 g/mol. Its IUPAC name is 2-[[5-(3-chloro-N-(4-chloronaphthalen-1-yl)anilino)thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.

Molecular Properties

Compound Name2-[[5-(3-chloro-N-(4-chloronaphthalen-1-yl)anilino)thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
PubChem CID129181637
Molecular FormulaC34H19Cl2NO2S
Molecular Weight576.50 g/mol
Exact Mass575.05
IUPAC Name2-[[5-(3-chloro-N-(4-chloronaphthalen-1-yl)anilino)thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
SMILESO=C1C(=Cc2ccc(N(c3cccc(Cl)c3)c3ccc(Cl)c4ccccc34)s2)C(=O)c2cc3ccccc3cc21
InChIInChI=1S/C34H19Cl2NO2S/c35-22-8-5-9-23(18-22)37(31-14-13-30(36)25-10-3-4-11-26(25)31)32-15-12-24(40-32)19-29-33(38)27-16-20-6-1-2-7-21(20)17-28(27)34(29)39/h1-19H
InChIKeyLAUXCSXEOJNSAS-UHFFFAOYSA-N
XLogP10.29
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.50
LogP ≤ 510.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methylnaphthalen-1-yl)anilino)thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 126637131
3-[[5-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]thiophen-2-yl]-naphthalen-1-ylamino]benzonitrile
CID 129181524
5-[[5-(4-chloro-N-(4-chloronaphthalen-1-yl)anilino)thiophen-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 138700360
2-[[5-(3-chloro-N-naphthalen-1-ylanilino)thiophen-2-yl]methyl]cyclopenta[b]naphthalene-1,3-dione
CID 146551100
2-[[5-(N-phenylanilino)thiophen-2-yl]methylidene]cyclopenta[l]phenanthrene-1,3-dione
CID 126733935
(5E)-1,4-dimethyl-5-[[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile
CID 121364175
N-(3-chlorophenyl)-N-phenylnaphthalen-1-amine
CID 166960066
(2Z)-4,5,6,7-tetrafluoro-2-[[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]-3H-inden-1-one
CID 146551923
4,5,6,7-tetrafluoro-2-[[5-(N-phenylanilino)thiophen-2-yl]methylidene]indene-1,3-dione
CID 58203048
2-[[6-(N-naphthalen-1-ylanilino)naphthalen-2-yl]methylidene]indene-1,3-dione
CID 51348392
2-[(2E)-3-oxo-2-[[5-[4-(N-quinolin-3-ylanilino)naphthalen-1-yl]thiophen-2-yl]methylidene]inden-1-ylidene]propanedinitrile
CID 138637340
2-[(2E)-2-[[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]methylidene]-3-oxocyclopenta[b]naphthalen-1-ylidene]propanedinitrile
CID 138637355

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-chloro-N-(4-chloronaphthalen-1-yl)anilino)thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The IUPAC name of 2-[[5-(3-chloro-N-(4-chloronaphthalen-1-yl)anilino)thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (CID 129181637) is 2-[[5-(3-chloro-N-(4-chloronaphthalen-1-yl)anilino)thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.
What is the SMILES notation for 2-[[5-(3-chloro-N-(4-chloronaphthalen-1-yl)anilino)thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The canonical SMILES for 2-[[5-(3-chloro-N-(4-chloronaphthalen-1-yl)anilino)thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is O=C1C(=Cc2ccc(N(c3cccc(Cl)c3)c3ccc(Cl)c4ccccc34)s2)C(=O)c2cc3ccccc3cc21.
What is the InChIKey of 2-[[5-(3-chloro-N-(4-chloronaphthalen-1-yl)anilino)thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The InChIKey is LAUXCSXEOJNSAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H19Cl2NO2S/c35-22-8-5-9-23(18-22)37(31-14-13-30(36)25-10-3-4-11-26(25)31)32-15-12-24(40-32)19-29-33(38)27-16-20-6-1-2-7-21(20)17-28(27)34(29)39/h1-19H.
What are the key properties of 2-[[5-(3-chloro-N-(4-chloronaphthalen-1-yl)anilino)thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
2-[[5-(3-chloro-N-(4-chloronaphthalen-1-yl)anilino)thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione has a molecular weight of 576.50 g/mol, XLogP of 10.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-chloro-N-(4-chloronaphthalen-1-yl)anilino)thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 129181637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).