O-methyl (E)-3-[10-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-cyanoprop-2-enethioate

C30H40ClN3O5S3 — CID 154614909

IUPACO-methyl (E)-3-[10-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-cyanoprop-2-enethioate
SMILESCOC(=S)/C(C#N)=C/c1cc2c(s1)-c1sc(N(C)CCOC(=O)NCCOCCOCCCCCCCl)cc1C2(C)C
InChIInChI=1S/C30H40ClN3O5S3/c1-30(2)23-18-22(17-21(20-32)28(40)36-4)41-26(23)27-24(30)19-25(42-27)34(3)11-14-39-29(35)33-10-13-38-16-15-37-12-8-6-5-7-9-31/h17-19H,5-16H2,1-4H3,(H,33,35)/b21-17+
InChIKeyZDNPKBYKOFDLHO-HEHNFIMWSA-N
MW654.32 g/mol
LogP6.99
Rot. Bonds18

About O-methyl (E)-3-[10-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-cyanoprop-2-enethioate

O-methyl (E)-3-[10-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-cyanoprop-2-enethioate (PubChem CID 154614909) has the molecular formula C30H40ClN3O5S3 and a molecular weight of 654.32 g/mol. Its IUPAC name is O-methyl (E)-3-[10-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-cyanoprop-2-enethioate.

Molecular Properties

Compound NameO-methyl (E)-3-[10-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-cyanoprop-2-enethioate
PubChem CID154614909
Molecular FormulaC30H40ClN3O5S3
Molecular Weight654.32 g/mol
Exact Mass653.18
IUPAC NameO-methyl (E)-3-[10-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-cyanoprop-2-enethioate
SMILESCOC(=S)/C(C#N)=C/c1cc2c(s1)-c1sc(N(C)CCOC(=O)NCCOCCOCCCCCCCl)cc1C2(C)C
InChIInChI=1S/C30H40ClN3O5S3/c1-30(2)23-18-22(17-21(20-32)28(40)36-4)41-26(23)27-24(30)19-25(42-27)34(3)11-14-39-29(35)33-10-13-38-16-15-37-12-8-6-5-7-9-31/h17-19H,5-16H2,1-4H3,(H,33,35)/b21-17+
InChIKeyZDNPKBYKOFDLHO-HEHNFIMWSA-N
XLogP6.99
TPSA93.05 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.32
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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'}

Analyze O-methyl (E)-3-[10-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-cyanoprop-2-enethioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of O-methyl (E)-3-[10-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-cyanoprop-2-enethioate?
The IUPAC name of O-methyl (E)-3-[10-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-cyanoprop-2-enethioate (CID 154614909) is O-methyl (E)-3-[10-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-cyanoprop-2-enethioate.
What is the SMILES notation for O-methyl (E)-3-[10-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-cyanoprop-2-enethioate?
The canonical SMILES for O-methyl (E)-3-[10-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-cyanoprop-2-enethioate is COC(=S)/C(C#N)=C/c1cc2c(s1)-c1sc(N(C)CCOC(=O)NCCOCCOCCCCCCCl)cc1C2(C)C.
What is the InChIKey of O-methyl (E)-3-[10-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-cyanoprop-2-enethioate?
The InChIKey is ZDNPKBYKOFDLHO-HEHNFIMWSA-N. The full InChI is InChI=1S/C30H40ClN3O5S3/c1-30(2)23-18-22(17-21(20-32)28(40)36-4)41-26(23)27-24(30)19-25(42-27)34(3)11-14-39-29(35)33-10-13-38-16-15-37-12-8-6-5-7-9-31/h17-19H,5-16H2,1-4H3,(H,33,35)/b21-17+.
What are the key properties of O-methyl (E)-3-[10-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-cyanoprop-2-enethioate?
O-methyl (E)-3-[10-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-cyanoprop-2-enethioate has a molecular weight of 654.32 g/mol, XLogP of 6.99, 18 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl (E)-3-[10-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-cyanoprop-2-enethioate is sourced from PubChem (CID 154614909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).