2-[(4-naphthalen-1-ylthieno[2,3-b]indol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione

C34H19NO2S — CID 122416592

IUPAC2-[(4-naphthalen-1-ylthieno[2,3-b]indol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione
SMILESO=C1C(=Cc2cc3c4ccccc4n(-c4cccc5ccccc45)c3s2)C(=O)c2cc3ccccc3cc21
InChIInChI=1S/C34H19NO2S/c36-32-26-16-21-9-1-2-10-22(21)17-27(26)33(37)29(32)19-23-18-28-25-13-5-6-14-31(25)35(34(28)38-23)30-15-7-11-20-8-3-4-12-24(20)30/h1-19H
InChIKeyCYNRBPWBAZFAGD-UHFFFAOYSA-N
MW505.60 g/mol
LogP8.61
Rot. Bonds2

About 2-[(4-naphthalen-1-ylthieno[2,3-b]indol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione

2-[(4-naphthalen-1-ylthieno[2,3-b]indol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione (PubChem CID 122416592) has the molecular formula C34H19NO2S and a molecular weight of 505.60 g/mol. Its IUPAC name is 2-[(4-naphthalen-1-ylthieno[2,3-b]indol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione.

Molecular Properties

Compound Name2-[(4-naphthalen-1-ylthieno[2,3-b]indol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione
PubChem CID122416592
Molecular FormulaC34H19NO2S
Molecular Weight505.60 g/mol
Exact Mass505.11
IUPAC Name2-[(4-naphthalen-1-ylthieno[2,3-b]indol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione
SMILESO=C1C(=Cc2cc3c4ccccc4n(-c4cccc5ccccc45)c3s2)C(=O)c2cc3ccccc3cc21
InChIInChI=1S/C34H19NO2S/c36-32-26-16-21-9-1-2-10-22(21)17-27(26)33(37)29(32)19-23-18-28-25-13-5-6-14-31(25)35(34(28)38-23)30-15-7-11-20-8-3-4-12-24(20)30/h1-19H
InChIKeyCYNRBPWBAZFAGD-UHFFFAOYSA-N
XLogP8.61
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.60
LogP ≤ 58.61
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-[(4-naphthalen-1-ylthieno[2,3-b]indol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione?
The IUPAC name of 2-[(4-naphthalen-1-ylthieno[2,3-b]indol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione (CID 122416592) is 2-[(4-naphthalen-1-ylthieno[2,3-b]indol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione.
What is the SMILES notation for 2-[(4-naphthalen-1-ylthieno[2,3-b]indol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione?
The canonical SMILES for 2-[(4-naphthalen-1-ylthieno[2,3-b]indol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione is O=C1C(=Cc2cc3c4ccccc4n(-c4cccc5ccccc45)c3s2)C(=O)c2cc3ccccc3cc21.
What is the InChIKey of 2-[(4-naphthalen-1-ylthieno[2,3-b]indol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione?
The InChIKey is CYNRBPWBAZFAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H19NO2S/c36-32-26-16-21-9-1-2-10-22(21)17-27(26)33(37)29(32)19-23-18-28-25-13-5-6-14-31(25)35(34(28)38-23)30-15-7-11-20-8-3-4-12-24(20)30/h1-19H.
What are the key properties of 2-[(4-naphthalen-1-ylthieno[2,3-b]indol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione?
2-[(4-naphthalen-1-ylthieno[2,3-b]indol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione has a molecular weight of 505.60 g/mol, XLogP of 8.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-naphthalen-1-ylthieno[2,3-b]indol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 122416592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).