(E)-3-[5-[7-tert-butyl-10-(4-methoxyphenyl)-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

C27H23N3O2S3 — CID 118713195

IUPAC(E)-3-[5-[7-tert-butyl-10-(4-methoxyphenyl)-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
SMILESCOc1ccc(-c2cc3c(s2)c2sc(-c4ccc(/C=C(\C#N)C(N)=O)s4)cc2n3C(C)(C)C)cc1
InChIInChI=1S/C27H23N3O2S3/c1-27(2,3)30-19-12-22(15-5-7-17(32-4)8-6-15)34-24(19)25-20(30)13-23(35-25)21-10-9-18(33-21)11-16(14-28)26(29)31/h5-13H,1-4H3,(H2,29,31)/b16-11+
InChIKeyUQOZNVGULYNSJW-LFIBNONCSA-N
MW517.70 g/mol
LogP7.47
Rot. Bonds5

About (E)-3-[5-[7-tert-butyl-10-(4-methoxyphenyl)-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-methoxyphenyl)-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 118713195) has the molecular formula C27H23N3O2S3 and a molecular weight of 517.70 g/mol. Its IUPAC name is (E)-3-[5-[7-tert-butyl-10-(4-methoxyphenyl)-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-methoxyphenyl)-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 CID118713195
Molecular FormulaC27H23N3O2S3
Molecular Weight517.70 g/mol
Exact Mass517.10
IUPAC Name(E)-3-[5-[7-tert-butyl-10-(4-methoxyphenyl)-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
SMILESCOc1ccc(-c2cc3c(s2)c2sc(-c4ccc(/C=C(\C#N)C(N)=O)s4)cc2n3C(C)(C)C)cc1
InChIInChI=1S/C27H23N3O2S3/c1-27(2,3)30-19-12-22(15-5-7-17(32-4)8-6-15)34-24(19)25-20(30)13-23(35-25)21-10-9-18(33-21)11-16(14-28)26(29)31/h5-13H,1-4H3,(H2,29,31)/b16-11+
InChIKeyUQOZNVGULYNSJW-LFIBNONCSA-N
XLogP7.47
TPSA81.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.70
LogP ≤ 57.47
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-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)-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 118713195) is (E)-3-[5-[7-tert-butyl-10-(4-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)-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 COc1ccc(-c2cc3c(s2)c2sc(-c4ccc(/C=C(\C#N)C(N)=O)s4)cc2n3C(C)(C)C)cc1.
What is the InChIKey of (E)-3-[5-[7-tert-butyl-10-(4-methoxyphenyl)-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 UQOZNVGULYNSJW-LFIBNONCSA-N. The full InChI is InChI=1S/C27H23N3O2S3/c1-27(2,3)30-19-12-22(15-5-7-17(32-4)8-6-15)34-24(19)25-20(30)13-23(35-25)21-10-9-18(33-21)11-16(14-28)26(29)31/h5-13H,1-4H3,(H2,29,31)/b16-11+.
What are the key properties of (E)-3-[5-[7-tert-butyl-10-(4-methoxyphenyl)-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-methoxyphenyl)-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 517.70 g/mol, XLogP of 7.47, 5 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-methoxyphenyl)-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 118713195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).