2-[[5-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-10-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione

C37H28N6O2S3 — CID 165008951

IUPAC2-[[5-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-10-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(-c3cc4c(cc(N=C5C(=O)C6CCCCC6C5=O)c5nsnc54)c4nsnc34)s2)cc1
InChIInChI=1S/C37H28N6O2S3/c1-19-7-11-21(12-8-19)43(22-13-9-20(2)10-14-22)30-16-15-29(46-30)27-17-25-26(31-33(27)41-47-39-31)18-28(34-32(25)40-48-42-34)38-35-36(44)23-5-3-4-6-24(23)37(35)45/h7-18,23-24H,3-6H2,1-2H3
InChIKeyZFHMCJUKKXIMNO-UHFFFAOYSA-N
MW684.87 g/mol
LogP9.70
Rot. Bonds5

About 2-[[5-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-10-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione

2-[[5-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-10-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione (PubChem CID 165008951) has the molecular formula C37H28N6O2S3 and a molecular weight of 684.87 g/mol. Its IUPAC name is 2-[[5-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-10-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione.

Molecular Properties

Compound Name2-[[5-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-10-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione
PubChem CID165008951
Molecular FormulaC37H28N6O2S3
Molecular Weight684.87 g/mol
Exact Mass684.14
IUPAC Name2-[[5-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-10-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(-c3cc4c(cc(N=C5C(=O)C6CCCCC6C5=O)c5nsnc54)c4nsnc34)s2)cc1
InChIInChI=1S/C37H28N6O2S3/c1-19-7-11-21(12-8-19)43(22-13-9-20(2)10-14-22)30-16-15-29(46-30)27-17-25-26(31-33(27)41-47-39-31)18-28(34-32(25)40-48-42-34)38-35-36(44)23-5-3-4-6-24(23)37(35)45/h7-18,23-24H,3-6H2,1-2H3
InChIKeyZFHMCJUKKXIMNO-UHFFFAOYSA-N
XLogP9.70
TPSA101.30 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500684.87
LogP ≤ 59.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[[5-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-10-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-10-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione?
The IUPAC name of 2-[[5-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-10-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione (CID 165008951) is 2-[[5-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-10-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione.
What is the SMILES notation for 2-[[5-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-10-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione?
The canonical SMILES for 2-[[5-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-10-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione is Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3cc4c(cc(N=C5C(=O)C6CCCCC6C5=O)c5nsnc54)c4nsnc34)s2)cc1.
What is the InChIKey of 2-[[5-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-10-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione?
The InChIKey is ZFHMCJUKKXIMNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28N6O2S3/c1-19-7-11-21(12-8-19)43(22-13-9-20(2)10-14-22)30-16-15-29(46-30)27-17-25-26(31-33(27)41-47-39-31)18-28(34-32(25)40-48-42-34)38-35-36(44)23-5-3-4-6-24(23)37(35)45/h7-18,23-24H,3-6H2,1-2H3.
What are the key properties of 2-[[5-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-10-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione?
2-[[5-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-10-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione has a molecular weight of 684.87 g/mol, XLogP of 9.70, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-10-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione is sourced from PubChem (CID 165008951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).