(E)-3-[5-[7-tert-butyl-10-[4-(N-phenylanilino)phenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]-2-cyanoprop-2-enamide

C38H30N4OS3 — CID 118713192

IUPAC(E)-3-[5-[7-tert-butyl-10-[4-(N-phenylanilino)phenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]-2-cyanoprop-2-enamide
SMILESCC(C)(C)n1c2cc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)sc2c2sc(-c3ccc(/C=C(\C#N)C(N)=O)s3)cc21
InChIInChI=1S/C38H30N4OS3/c1-38(2,3)42-30-21-33(24-14-16-28(17-15-24)41(26-10-6-4-7-11-26)27-12-8-5-9-13-27)45-35(30)36-31(42)22-34(46-36)32-19-18-29(44-32)20-25(23-39)37(40)43/h4-22H,1-3H3,(H2,40,43)/b25-20+
InChIKeySQSBEJKTSMJWRT-LKUDQCMESA-N
MW654.89 g/mol
LogP10.93
Rot. Bonds7

About (E)-3-[5-[7-tert-butyl-10-[4-(N-phenylanilino)phenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]-2-cyanoprop-2-enamide

(E)-3-[5-[7-tert-butyl-10-[4-(N-phenylanilino)phenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]-2-cyanoprop-2-enamide (PubChem CID 118713192) has the molecular formula C38H30N4OS3 and a molecular weight of 654.89 g/mol. Its IUPAC name is (E)-3-[5-[7-tert-butyl-10-[4-(N-phenylanilino)phenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-[7-tert-butyl-10-[4-(N-phenylanilino)phenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]-2-cyanoprop-2-enamide
PubChem CID118713192
Molecular FormulaC38H30N4OS3
Molecular Weight654.89 g/mol
Exact Mass654.16
IUPAC Name(E)-3-[5-[7-tert-butyl-10-[4-(N-phenylanilino)phenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]-2-cyanoprop-2-enamide
SMILESCC(C)(C)n1c2cc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)sc2c2sc(-c3ccc(/C=C(\C#N)C(N)=O)s3)cc21
InChIInChI=1S/C38H30N4OS3/c1-38(2,3)42-30-21-33(24-14-16-28(17-15-24)41(26-10-6-4-7-11-26)27-12-8-5-9-13-27)45-35(30)36-31(42)22-34(46-36)32-19-18-29(44-32)20-25(23-39)37(40)43/h4-22H,1-3H3,(H2,40,43)/b25-20+
InChIKeySQSBEJKTSMJWRT-LKUDQCMESA-N
XLogP10.93
TPSA75.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.89
LogP ≤ 510.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-3-[5-[7-tert-butyl-10-[4-(N-phenylanilino)phenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]-2-cyanoprop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[7-tert-butyl-10-[4-(N-phenylanilino)phenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]-2-cyanoprop-2-enamide?
The IUPAC name of (E)-3-[5-[7-tert-butyl-10-[4-(N-phenylanilino)phenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]-2-cyanoprop-2-enamide (CID 118713192) is (E)-3-[5-[7-tert-butyl-10-[4-(N-phenylanilino)phenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]-2-cyanoprop-2-enamide.
What is the SMILES notation for (E)-3-[5-[7-tert-butyl-10-[4-(N-phenylanilino)phenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]-2-cyanoprop-2-enamide?
The canonical SMILES for (E)-3-[5-[7-tert-butyl-10-[4-(N-phenylanilino)phenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]-2-cyanoprop-2-enamide is CC(C)(C)n1c2cc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)sc2c2sc(-c3ccc(/C=C(\C#N)C(N)=O)s3)cc21.
What is the InChIKey of (E)-3-[5-[7-tert-butyl-10-[4-(N-phenylanilino)phenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]-2-cyanoprop-2-enamide?
The InChIKey is SQSBEJKTSMJWRT-LKUDQCMESA-N. The full InChI is InChI=1S/C38H30N4OS3/c1-38(2,3)42-30-21-33(24-14-16-28(17-15-24)41(26-10-6-4-7-11-26)27-12-8-5-9-13-27)45-35(30)36-31(42)22-34(46-36)32-19-18-29(44-32)20-25(23-39)37(40)43/h4-22H,1-3H3,(H2,40,43)/b25-20+.
What are the key properties of (E)-3-[5-[7-tert-butyl-10-[4-(N-phenylanilino)phenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]-2-cyanoprop-2-enamide?
(E)-3-[5-[7-tert-butyl-10-[4-(N-phenylanilino)phenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]-2-cyanoprop-2-enamide has a molecular weight of 654.89 g/mol, XLogP of 10.93, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[7-tert-butyl-10-[4-(N-phenylanilino)phenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 118713192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).