2-imino-5-[4-[1-[4-(6-imino-5-oxonaphthalen-1-yl)sulfanyloxyphenyl]cyclopentyl]phenoxy]sulfanylnaphthalen-1-one

C37H28N2O4S2 — CID 145481833

IUPAC2-imino-5-[4-[1-[4-(6-imino-5-oxonaphthalen-1-yl)sulfanyloxyphenyl]cyclopentyl]phenoxy]sulfanylnaphthalen-1-one
SMILES[H]/N=C1\C=Cc2c(SOc3ccc(C4(c5ccc(OSc6cccc7c6C=C/C(=N\[H])C7=O)cc5)CCCC4)cc3)cccc2C1=O
InChIInChI=1S/C37H28N2O4S2/c38-31-19-17-27-29(35(31)40)5-3-7-33(27)44-42-25-13-9-23(10-14-25)37(21-1-2-22-37)24-11-15-26(16-12-24)43-45-34-8-4-6-30-28(34)18-20-32(39)36(30)41/h3-20,38-39H,1-2,21-22H2/b38-31+,39-32+
InChIKeyJUKCVLYZVACWLR-IISRTZJXSA-N
MW628.78 g/mol
LogP9.18
Rot. Bonds8

About 2-imino-5-[4-[1-[4-(6-imino-5-oxonaphthalen-1-yl)sulfanyloxyphenyl]cyclopentyl]phenoxy]sulfanylnaphthalen-1-one

2-imino-5-[4-[1-[4-(6-imino-5-oxonaphthalen-1-yl)sulfanyloxyphenyl]cyclopentyl]phenoxy]sulfanylnaphthalen-1-one (PubChem CID 145481833) has the molecular formula C37H28N2O4S2 and a molecular weight of 628.78 g/mol. Its IUPAC name is 2-imino-5-[4-[1-[4-(6-imino-5-oxonaphthalen-1-yl)sulfanyloxyphenyl]cyclopentyl]phenoxy]sulfanylnaphthalen-1-one.

Molecular Properties

Compound Name2-imino-5-[4-[1-[4-(6-imino-5-oxonaphthalen-1-yl)sulfanyloxyphenyl]cyclopentyl]phenoxy]sulfanylnaphthalen-1-one
PubChem CID145481833
Molecular FormulaC37H28N2O4S2
Molecular Weight628.78 g/mol
Exact Mass628.15
IUPAC Name2-imino-5-[4-[1-[4-(6-imino-5-oxonaphthalen-1-yl)sulfanyloxyphenyl]cyclopentyl]phenoxy]sulfanylnaphthalen-1-one
SMILES[H]/N=C1\C=Cc2c(SOc3ccc(C4(c5ccc(OSc6cccc7c6C=C/C(=N\[H])C7=O)cc5)CCCC4)cc3)cccc2C1=O
InChIInChI=1S/C37H28N2O4S2/c38-31-19-17-27-29(35(31)40)5-3-7-33(27)44-42-25-13-9-23(10-14-25)37(21-1-2-22-37)24-11-15-26(16-12-24)43-45-34-8-4-6-30-28(34)18-20-32(39)36(30)41/h3-20,38-39H,1-2,21-22H2/b38-31+,39-32+
InChIKeyJUKCVLYZVACWLR-IISRTZJXSA-N
XLogP9.18
TPSA100.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.78
LogP ≤ 59.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze 2-imino-5-[4-[1-[4-(6-imino-5-oxonaphthalen-1-yl)sulfanyloxyphenyl]cyclopentyl]phenoxy]sulfanylnaphthalen-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-imino-5-[4-[1-[4-(6-imino-5-oxonaphthalen-1-yl)sulfanyloxyphenyl]cyclopentyl]phenoxy]sulfanylnaphthalen-1-one?
The IUPAC name of 2-imino-5-[4-[1-[4-(6-imino-5-oxonaphthalen-1-yl)sulfanyloxyphenyl]cyclopentyl]phenoxy]sulfanylnaphthalen-1-one (CID 145481833) is 2-imino-5-[4-[1-[4-(6-imino-5-oxonaphthalen-1-yl)sulfanyloxyphenyl]cyclopentyl]phenoxy]sulfanylnaphthalen-1-one.
What is the SMILES notation for 2-imino-5-[4-[1-[4-(6-imino-5-oxonaphthalen-1-yl)sulfanyloxyphenyl]cyclopentyl]phenoxy]sulfanylnaphthalen-1-one?
The canonical SMILES for 2-imino-5-[4-[1-[4-(6-imino-5-oxonaphthalen-1-yl)sulfanyloxyphenyl]cyclopentyl]phenoxy]sulfanylnaphthalen-1-one is [H]/N=C1\C=Cc2c(SOc3ccc(C4(c5ccc(OSc6cccc7c6C=C/C(=N\[H])C7=O)cc5)CCCC4)cc3)cccc2C1=O.
What is the InChIKey of 2-imino-5-[4-[1-[4-(6-imino-5-oxonaphthalen-1-yl)sulfanyloxyphenyl]cyclopentyl]phenoxy]sulfanylnaphthalen-1-one?
The InChIKey is JUKCVLYZVACWLR-IISRTZJXSA-N. The full InChI is InChI=1S/C37H28N2O4S2/c38-31-19-17-27-29(35(31)40)5-3-7-33(27)44-42-25-13-9-23(10-14-25)37(21-1-2-22-37)24-11-15-26(16-12-24)43-45-34-8-4-6-30-28(34)18-20-32(39)36(30)41/h3-20,38-39H,1-2,21-22H2/b38-31+,39-32+.
What are the key properties of 2-imino-5-[4-[1-[4-(6-imino-5-oxonaphthalen-1-yl)sulfanyloxyphenyl]cyclopentyl]phenoxy]sulfanylnaphthalen-1-one?
2-imino-5-[4-[1-[4-(6-imino-5-oxonaphthalen-1-yl)sulfanyloxyphenyl]cyclopentyl]phenoxy]sulfanylnaphthalen-1-one has a molecular weight of 628.78 g/mol, XLogP of 9.18, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imino-5-[4-[1-[4-(6-imino-5-oxonaphthalen-1-yl)sulfanyloxyphenyl]cyclopentyl]phenoxy]sulfanylnaphthalen-1-one is sourced from PubChem (CID 145481833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).