2-cyano-3-[10-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-7-oxo-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid

C33H22N2O3S2 — CID 71231027

IUPAC2-cyano-3-[10-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-7-oxo-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(-c3cc4c(s3)-c3sc(C=C(C#N)C(=O)O)cc3C4=O)cc2)cc1
InChIInChI=1S/C33H22N2O3S2/c1-19-3-9-23(10-4-19)35(24-11-5-20(2)6-12-24)25-13-7-21(8-14-25)29-17-28-30(36)27-16-26(15-22(18-34)33(37)38)39-31(27)32(28)40-29/h3-17H,1-2H3,(H,37,38)
InChIKeySCCPDBTWPJXYJI-UHFFFAOYSA-N
MW558.68 g/mol
LogP8.77
Rot. Bonds6

About 2-cyano-3-[10-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-7-oxo-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid

2-cyano-3-[10-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-7-oxo-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid (PubChem CID 71231027) has the molecular formula C33H22N2O3S2 and a molecular weight of 558.68 g/mol. Its IUPAC name is 2-cyano-3-[10-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-7-oxo-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-cyano-3-[10-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-7-oxo-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid
PubChem CID71231027
Molecular FormulaC33H22N2O3S2
Molecular Weight558.68 g/mol
Exact Mass558.11
IUPAC Name2-cyano-3-[10-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-7-oxo-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(-c3cc4c(s3)-c3sc(C=C(C#N)C(=O)O)cc3C4=O)cc2)cc1
InChIInChI=1S/C33H22N2O3S2/c1-19-3-9-23(10-4-19)35(24-11-5-20(2)6-12-24)25-13-7-21(8-14-25)29-17-28-30(36)27-16-26(15-22(18-34)33(37)38)39-31(27)32(28)40-29/h3-17H,1-2H3,(H,37,38)
InChIKeySCCPDBTWPJXYJI-UHFFFAOYSA-N
XLogP8.77
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.68
LogP ≤ 58.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[10-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-7-oxo-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid?
The IUPAC name of 2-cyano-3-[10-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-7-oxo-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid (CID 71231027) is 2-cyano-3-[10-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-7-oxo-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid.
What is the SMILES notation for 2-cyano-3-[10-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-7-oxo-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid?
The canonical SMILES for 2-cyano-3-[10-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-7-oxo-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid is Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3cc4c(s3)-c3sc(C=C(C#N)C(=O)O)cc3C4=O)cc2)cc1.
What is the InChIKey of 2-cyano-3-[10-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-7-oxo-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid?
The InChIKey is SCCPDBTWPJXYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22N2O3S2/c1-19-3-9-23(10-4-19)35(24-11-5-20(2)6-12-24)25-13-7-21(8-14-25)29-17-28-30(36)27-16-26(15-22(18-34)33(37)38)39-31(27)32(28)40-29/h3-17H,1-2H3,(H,37,38).
What are the key properties of 2-cyano-3-[10-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-7-oxo-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid?
2-cyano-3-[10-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-7-oxo-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid has a molecular weight of 558.68 g/mol, XLogP of 8.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[10-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-7-oxo-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid is sourced from PubChem (CID 71231027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).