(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-enethioamide

C27H36ClN3O2S3 — CID 154614982

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-enethioamide
SMILESCN(C)c1cc2c(s1)-c1sc(/C=C(\C#N)C(=S)NCCOCCOCCCCCCCl)cc1C2(C)C
InChIInChI=1S/C27H36ClN3O2S3/c1-27(2)21-16-20(35-24(21)25-22(27)17-23(36-25)31(3)4)15-19(18-29)26(34)30-10-12-33-14-13-32-11-8-6-5-7-9-28/h15-17H,5-14H2,1-4H3,(H,30,34)/b19-15+
InChIKeyNQAOAJKFIOSACH-XDJHFCHBSA-N
MW566.26 g/mol
LogP6.84
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-enethioamide

(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-enethioamide (PubChem CID 154614982) has the molecular formula C27H36ClN3O2S3 and a molecular weight of 566.26 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-enethioamide.

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-enethioamide
PubChem CID154614982
Molecular FormulaC27H36ClN3O2S3
Molecular Weight566.26 g/mol
Exact Mass565.17
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-enethioamide
SMILESCN(C)c1cc2c(s1)-c1sc(/C=C(\C#N)C(=S)NCCOCCOCCCCCCCl)cc1C2(C)C
InChIInChI=1S/C27H36ClN3O2S3/c1-27(2)21-16-20(35-24(21)25-22(27)17-23(36-25)31(3)4)15-19(18-29)26(34)30-10-12-33-14-13-32-11-8-6-5-7-9-28/h15-17H,5-14H2,1-4H3,(H,30,34)/b19-15+
InChIKeyNQAOAJKFIOSACH-XDJHFCHBSA-N
XLogP6.84
TPSA57.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.26
LogP ≤ 56.84
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'}, {'alert_name': 'Thiocarbonyl_group', '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-enethioamide?
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-enethioamide (CID 154614982) 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-enethioamide.
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-enethioamide?
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-enethioamide is CN(C)c1cc2c(s1)-c1sc(/C=C(\C#N)C(=S)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-enethioamide?
The InChIKey is NQAOAJKFIOSACH-XDJHFCHBSA-N. The full InChI is InChI=1S/C27H36ClN3O2S3/c1-27(2)21-16-20(35-24(21)25-22(27)17-23(36-25)31(3)4)15-19(18-29)26(34)30-10-12-33-14-13-32-11-8-6-5-7-9-28/h15-17H,5-14H2,1-4H3,(H,30,34)/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-enethioamide?
(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-enethioamide has a molecular weight of 566.26 g/mol, XLogP of 6.84, 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-enethioamide is sourced from PubChem (CID 154614982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).