3-chloro-N-(4-cyclohepta-1,3,5-trien-1-ylsulfanyl-9,10-dioxoanthracen-1-yl)benzamide;ethane

C30H24ClNO3S — CID 142235918

IUPAC3-chloro-N-(4-cyclohepta-1,3,5-trien-1-ylsulfanyl-9,10-dioxoanthracen-1-yl)benzamide;ethane
SMILESCC.O=C(Nc1ccc(SC2=CC=CC=CC2)c2c1C(=O)c1ccccc1C2=O)c1cccc(Cl)c1
InChIInChI=1S/C28H18ClNO3S.C2H6/c29-18-9-7-8-17(16-18)28(33)30-22-14-15-23(34-19-10-3-1-2-4-11-19)25-24(22)26(31)20-12-5-6-13-21(20)27(25)32;1-2/h1-10,12-16H,11H2,(H,30,33);1-2H3
InChIKeySRMLQQFCTGQOMJ-UHFFFAOYSA-N
MW514.05 g/mol
LogP7.89
Rot. Bonds4

About 3-chloro-N-(4-cyclohepta-1,3,5-trien-1-ylsulfanyl-9,10-dioxoanthracen-1-yl)benzamide;ethane

3-chloro-N-(4-cyclohepta-1,3,5-trien-1-ylsulfanyl-9,10-dioxoanthracen-1-yl)benzamide;ethane (PubChem CID 142235918) has the molecular formula C30H24ClNO3S and a molecular weight of 514.05 g/mol. Its IUPAC name is 3-chloro-N-(4-cyclohepta-1,3,5-trien-1-ylsulfanyl-9,10-dioxoanthracen-1-yl)benzamide;ethane.

Molecular Properties

Compound Name3-chloro-N-(4-cyclohepta-1,3,5-trien-1-ylsulfanyl-9,10-dioxoanthracen-1-yl)benzamide;ethane
PubChem CID142235918
Molecular FormulaC30H24ClNO3S
Molecular Weight514.05 g/mol
Exact Mass513.12
IUPAC Name3-chloro-N-(4-cyclohepta-1,3,5-trien-1-ylsulfanyl-9,10-dioxoanthracen-1-yl)benzamide;ethane
SMILESCC.O=C(Nc1ccc(SC2=CC=CC=CC2)c2c1C(=O)c1ccccc1C2=O)c1cccc(Cl)c1
InChIInChI=1S/C28H18ClNO3S.C2H6/c29-18-9-7-8-17(16-18)28(33)30-22-14-15-23(34-19-10-3-1-2-4-11-19)25-24(22)26(31)20-12-5-6-13-21(20)27(25)32;1-2/h1-10,12-16H,11H2,(H,30,33);1-2H3
InChIKeySRMLQQFCTGQOMJ-UHFFFAOYSA-N
XLogP7.89
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.05
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-(9,10-dioxo-4-phenylsulfanylanthracen-1-yl)benzamide;N-[4-(2,5-dichlorophenyl)sulfanyl-9,10-dioxoanthracen-1-yl]benzamide
CID 161004204
3-chloro-N-(2-propan-2-ylphenyl)benzamide
CID 681881
N-(4-amino-3-bromo-9,10-dioxoanthracen-1-yl)-3,5-dichlorobenzamide
CID 23454436
N-(7-bromo-9,10-dioxo-4-phenylsulfanylanthracen-1-yl)-4-methylbenzamide
CID 23400792
3-chloro-N-(2,4,5-trichlorophenyl)benzamide
CID 854431
3-chloro-N-[2-(3-chloro-2-oxopropyl)-9,10-dioxoanthracen-1-yl]benzamide
CID 58408344
3-chloro-N-(2-hydroxy-5-phenylphenyl)benzamide
CID 4592773
3-[(4-chlorophenyl)sulfonylamino]-N-(9,10-dioxoanthracen-1-yl)benzamide
CID 121042738
N-(2-bromo-4-ethylphenyl)-3-chlorobenzamide
CID 53268205
3-chloro-N-[2-fluoro-4-[(2-fluorophenyl)sulfamoyl]phenyl]benzamide
CID 18892781
N-(6-benzamido-1,5-dichloro-9,10-dioxoanthracen-2-yl)benzamide
CID 10962330
3-chloro-N-(9,10-dihydroxyanthracen-1-yl)benzamide
CID 86176763

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(4-cyclohepta-1,3,5-trien-1-ylsulfanyl-9,10-dioxoanthracen-1-yl)benzamide;ethane?
The IUPAC name of 3-chloro-N-(4-cyclohepta-1,3,5-trien-1-ylsulfanyl-9,10-dioxoanthracen-1-yl)benzamide;ethane (CID 142235918) is 3-chloro-N-(4-cyclohepta-1,3,5-trien-1-ylsulfanyl-9,10-dioxoanthracen-1-yl)benzamide;ethane.
What is the SMILES notation for 3-chloro-N-(4-cyclohepta-1,3,5-trien-1-ylsulfanyl-9,10-dioxoanthracen-1-yl)benzamide;ethane?
The canonical SMILES for 3-chloro-N-(4-cyclohepta-1,3,5-trien-1-ylsulfanyl-9,10-dioxoanthracen-1-yl)benzamide;ethane is CC.O=C(Nc1ccc(SC2=CC=CC=CC2)c2c1C(=O)c1ccccc1C2=O)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-(4-cyclohepta-1,3,5-trien-1-ylsulfanyl-9,10-dioxoanthracen-1-yl)benzamide;ethane?
The InChIKey is SRMLQQFCTGQOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18ClNO3S.C2H6/c29-18-9-7-8-17(16-18)28(33)30-22-14-15-23(34-19-10-3-1-2-4-11-19)25-24(22)26(31)20-12-5-6-13-21(20)27(25)32;1-2/h1-10,12-16H,11H2,(H,30,33);1-2H3.
What are the key properties of 3-chloro-N-(4-cyclohepta-1,3,5-trien-1-ylsulfanyl-9,10-dioxoanthracen-1-yl)benzamide;ethane?
3-chloro-N-(4-cyclohepta-1,3,5-trien-1-ylsulfanyl-9,10-dioxoanthracen-1-yl)benzamide;ethane has a molecular weight of 514.05 g/mol, XLogP of 7.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(4-cyclohepta-1,3,5-trien-1-ylsulfanyl-9,10-dioxoanthracen-1-yl)benzamide;ethane is sourced from PubChem (CID 142235918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).