2-[[5-(4-fluoro-N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione

C34H20FNO2S — CID 129181514

IUPAC2-[[5-(4-fluoro-N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
SMILESO=C1C(=Cc2ccc(N(c3ccc(F)cc3)c3cccc4ccccc34)s2)C(=O)c2cc3ccccc3cc21
InChIInChI=1S/C34H20FNO2S/c35-24-12-14-25(15-13-24)36(31-11-5-9-21-6-3-4-10-27(21)31)32-17-16-26(39-32)20-30-33(37)28-18-22-7-1-2-8-23(22)19-29(28)34(30)38/h1-20H
InChIKeyBTTCLUHWOILPAM-UHFFFAOYSA-N
MW525.60 g/mol
LogP9.13
Rot. Bonds4

About 2-[[5-(4-fluoro-N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione

2-[[5-(4-fluoro-N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (PubChem CID 129181514) has the molecular formula C34H20FNO2S and a molecular weight of 525.60 g/mol. Its IUPAC name is 2-[[5-(4-fluoro-N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.

Molecular Properties

Compound Name2-[[5-(4-fluoro-N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
PubChem CID129181514
Molecular FormulaC34H20FNO2S
Molecular Weight525.60 g/mol
Exact Mass525.12
IUPAC Name2-[[5-(4-fluoro-N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
SMILESO=C1C(=Cc2ccc(N(c3ccc(F)cc3)c3cccc4ccccc34)s2)C(=O)c2cc3ccccc3cc21
InChIInChI=1S/C34H20FNO2S/c35-24-12-14-25(15-13-24)36(31-11-5-9-21-6-3-4-10-27(21)31)32-17-16-26(39-32)20-30-33(37)28-18-22-7-1-2-8-23(22)19-29(28)34(30)38/h1-20H
InChIKeyBTTCLUHWOILPAM-UHFFFAOYSA-N
XLogP9.13
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.60
LogP ≤ 59.13
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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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-fluoro-N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The IUPAC name of 2-[[5-(4-fluoro-N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (CID 129181514) is 2-[[5-(4-fluoro-N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.
What is the SMILES notation for 2-[[5-(4-fluoro-N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The canonical SMILES for 2-[[5-(4-fluoro-N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is O=C1C(=Cc2ccc(N(c3ccc(F)cc3)c3cccc4ccccc34)s2)C(=O)c2cc3ccccc3cc21.
What is the InChIKey of 2-[[5-(4-fluoro-N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The InChIKey is BTTCLUHWOILPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H20FNO2S/c35-24-12-14-25(15-13-24)36(31-11-5-9-21-6-3-4-10-27(21)31)32-17-16-26(39-32)20-30-33(37)28-18-22-7-1-2-8-23(22)19-29(28)34(30)38/h1-20H.
What are the key properties of 2-[[5-(4-fluoro-N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
2-[[5-(4-fluoro-N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione has a molecular weight of 525.60 g/mol, XLogP of 9.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-fluoro-N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 129181514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).