2-[[5-(3-chloro-N-naphthalen-1-ylanilino)thiophen-2-yl]methyl]cyclopenta[b]naphthalene-1,3-dione

C34H22ClNO2S — CID 146551100

IUPAC2-[[5-(3-chloro-N-naphthalen-1-ylanilino)thiophen-2-yl]methyl]cyclopenta[b]naphthalene-1,3-dione
SMILESO=C1c2cc3ccccc3cc2C(=O)C1Cc1ccc(N(c2cccc(Cl)c2)c2cccc3ccccc23)s1
InChIInChI=1S/C34H22ClNO2S/c35-24-11-6-12-25(19-24)36(31-14-5-10-21-7-3-4-13-27(21)31)32-16-15-26(39-32)20-30-33(37)28-17-22-8-1-2-9-23(22)18-29(28)34(30)38/h1-19,30H,20H2
InChIKeyYTLRFSUMGHSTCO-UHFFFAOYSA-N
MW544.08 g/mol
LogP9.42
Rot. Bonds5

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

2-[[5-(3-chloro-N-naphthalen-1-ylanilino)thiophen-2-yl]methyl]cyclopenta[b]naphthalene-1,3-dione (PubChem CID 146551100) has the molecular formula C34H22ClNO2S and a molecular weight of 544.08 g/mol. Its IUPAC name is 2-[[5-(3-chloro-N-naphthalen-1-ylanilino)thiophen-2-yl]methyl]cyclopenta[b]naphthalene-1,3-dione.

Molecular Properties

Compound Name2-[[5-(3-chloro-N-naphthalen-1-ylanilino)thiophen-2-yl]methyl]cyclopenta[b]naphthalene-1,3-dione
PubChem CID146551100
Molecular FormulaC34H22ClNO2S
Molecular Weight544.08 g/mol
Exact Mass543.11
IUPAC Name2-[[5-(3-chloro-N-naphthalen-1-ylanilino)thiophen-2-yl]methyl]cyclopenta[b]naphthalene-1,3-dione
SMILESO=C1c2cc3ccccc3cc2C(=O)C1Cc1ccc(N(c2cccc(Cl)c2)c2cccc3ccccc23)s1
InChIInChI=1S/C34H22ClNO2S/c35-24-11-6-12-25(19-24)36(31-14-5-10-21-7-3-4-13-27(21)31)32-16-15-26(39-32)20-30-33(37)28-17-22-8-1-2-9-23(22)18-29(28)34(30)38/h1-19,30H,20H2
InChIKeyYTLRFSUMGHSTCO-UHFFFAOYSA-N
XLogP9.42
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.08
LogP ≤ 59.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(3-chlorophenyl)-N-phenylnaphthalen-1-amine
CID 166960066
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
3-[[5-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]thiophen-2-yl]-naphthalen-1-ylamino]benzonitrile
CID 129181524
2-N,2-N,6-N,6-N-tetranaphthalen-1-ylnaphthalene-2,6-diamine
CID 159424391
N-naphthalen-1-yl-N-[4-[5-[4-[naphthalen-1-yl(naphthalen-2-yl)amino]phenyl]benzo[c]phenanthren-8-yl]phenyl]naphthalen-2-amine
CID 59282241
7-chloro-N-naphthalen-1-yl-N-phenyldibenzothiophen-2-amine
CID 155773213
naphthalene;2-N,2-N,6-N,6-N-tetranaphthalen-1-ylnaphthalene-2,6-diamine
CID 161142905
N,N-diphenylnaphthalen-1-amine
CID 11392281
4-N-naphthalen-2-yl-1-N-[4-(N-naphthalen-1-ylanilino)phenyl]-1-N-[4-(N-naphthalen-2-ylanilino)phenyl]-4-N-phenylbenzene-1,4-diamine
CID 58598982
1-N,4-N-bis(6-chloronaphthalen-1-yl)-1-N,4-N-diphenylbenzene-1,4-diamine
CID 19842977
1,1,2,2-tetranaphthalen-1-ylhydrazine
CID 21439529

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-chloro-N-naphthalen-1-ylanilino)thiophen-2-yl]methyl]cyclopenta[b]naphthalene-1,3-dione?
The IUPAC name of 2-[[5-(3-chloro-N-naphthalen-1-ylanilino)thiophen-2-yl]methyl]cyclopenta[b]naphthalene-1,3-dione (CID 146551100) is 2-[[5-(3-chloro-N-naphthalen-1-ylanilino)thiophen-2-yl]methyl]cyclopenta[b]naphthalene-1,3-dione.
What is the SMILES notation for 2-[[5-(3-chloro-N-naphthalen-1-ylanilino)thiophen-2-yl]methyl]cyclopenta[b]naphthalene-1,3-dione?
The canonical SMILES for 2-[[5-(3-chloro-N-naphthalen-1-ylanilino)thiophen-2-yl]methyl]cyclopenta[b]naphthalene-1,3-dione is O=C1c2cc3ccccc3cc2C(=O)C1Cc1ccc(N(c2cccc(Cl)c2)c2cccc3ccccc23)s1.
What is the InChIKey of 2-[[5-(3-chloro-N-naphthalen-1-ylanilino)thiophen-2-yl]methyl]cyclopenta[b]naphthalene-1,3-dione?
The InChIKey is YTLRFSUMGHSTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22ClNO2S/c35-24-11-6-12-25(19-24)36(31-14-5-10-21-7-3-4-13-27(21)31)32-16-15-26(39-32)20-30-33(37)28-17-22-8-1-2-9-23(22)18-29(28)34(30)38/h1-19,30H,20H2.
What are the key properties of 2-[[5-(3-chloro-N-naphthalen-1-ylanilino)thiophen-2-yl]methyl]cyclopenta[b]naphthalene-1,3-dione?
2-[[5-(3-chloro-N-naphthalen-1-ylanilino)thiophen-2-yl]methyl]cyclopenta[b]naphthalene-1,3-dione has a molecular weight of 544.08 g/mol, XLogP of 9.42, 5 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-naphthalen-1-ylanilino)thiophen-2-yl]methyl]cyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 146551100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).