(E)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enamide

C27H36ClN3O3S2 — CID 154614990

IUPAC(E)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enamide
SMILESCN(C)c1cc2c(s1)-c1sc(/C=C(\C#N)C(=O)NCCOCCOCCCCCCCl)cc1C2(C)C
InChIInChI=1S/C27H36ClN3O3S2/c1-27(2)21-16-20(35-24(21)25-22(27)17-23(36-25)31(3)4)15-19(18-29)26(32)30-10-12-34-14-13-33-11-8-6-5-7-9-28/h15-17H,5-14H2,1-4H3,(H,30,32)/b19-15+
InChIKeyMBOCNSWEFQYSRM-XDJHFCHBSA-N
MW550.19 g/mol
LogP6.04
Rot. Bonds15

About (E)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enamide

(E)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enamide (PubChem CID 154614990) has the molecular formula C27H36ClN3O3S2 and a molecular weight of 550.19 g/mol. Its IUPAC name is (E)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enamide
PubChem CID154614990
Molecular FormulaC27H36ClN3O3S2
Molecular Weight550.19 g/mol
Exact Mass549.19
IUPAC Name(E)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enamide
SMILESCN(C)c1cc2c(s1)-c1sc(/C=C(\C#N)C(=O)NCCOCCOCCCCCCCl)cc1C2(C)C
InChIInChI=1S/C27H36ClN3O3S2/c1-27(2)21-16-20(35-24(21)25-22(27)17-23(36-25)31(3)4)15-19(18-29)26(32)30-10-12-34-14-13-33-11-8-6-5-7-9-28/h15-17H,5-14H2,1-4H3,(H,30,32)/b19-15+
InChIKeyMBOCNSWEFQYSRM-XDJHFCHBSA-N
XLogP6.04
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.19
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 (E)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enamide?
The IUPAC name of (E)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enamide (CID 154614990) is (E)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enamide?
The canonical SMILES for (E)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enamide is CN(C)c1cc2c(s1)-c1sc(/C=C(\C#N)C(=O)NCCOCCOCCCCCCCl)cc1C2(C)C.
What is the InChIKey of (E)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enamide?
The InChIKey is MBOCNSWEFQYSRM-XDJHFCHBSA-N. The full InChI is InChI=1S/C27H36ClN3O3S2/c1-27(2)21-16-20(35-24(21)25-22(27)17-23(36-25)31(3)4)15-19(18-29)26(32)30-10-12-34-14-13-33-11-8-6-5-7-9-28/h15-17H,5-14H2,1-4H3,(H,30,32)/b19-15+.
What are the key properties of (E)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enamide?
(E)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enamide has a molecular weight of 550.19 g/mol, XLogP of 6.04, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enamide is sourced from PubChem (CID 154614990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).