2-[[10-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-methylamino]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate

C35H41ClN4O5S2 — CID 154615010

IUPAC2-[[10-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-methylamino]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate
SMILESCN(CCOC(=O)NCCOCCOCCCCCCCl)c1cc2c(s1)-c1sc(/C=C(\C#N)c3nc4ccccc4o3)cc1C2(C)C
InChIInChI=1S/C35H41ClN4O5S2/c1-35(2)26-21-25(20-24(23-37)33-39-28-10-6-7-11-29(28)45-33)46-31(26)32-27(35)22-30(47-32)40(3)14-17-44-34(41)38-13-16-43-19-18-42-15-9-5-4-8-12-36/h6-7,10-11,20-22H,4-5,8-9,12-19H2,1-3H3,(H,38,41)/b24-20+
InChIKeyIAAQSCWCAFAVOF-HIXSDJFHSA-N
MW697.32 g/mol
LogP8.32
Rot. Bonds18

About 2-[[10-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-methylamino]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate

2-[[10-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-methylamino]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate (PubChem CID 154615010) has the molecular formula C35H41ClN4O5S2 and a molecular weight of 697.32 g/mol. Its IUPAC name is 2-[[10-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-methylamino]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate.

Molecular Properties

Compound Name2-[[10-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-methylamino]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate
PubChem CID154615010
Molecular FormulaC35H41ClN4O5S2
Molecular Weight697.32 g/mol
Exact Mass696.22
IUPAC Name2-[[10-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-methylamino]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate
SMILESCN(CCOC(=O)NCCOCCOCCCCCCCl)c1cc2c(s1)-c1sc(/C=C(\C#N)c3nc4ccccc4o3)cc1C2(C)C
InChIInChI=1S/C35H41ClN4O5S2/c1-35(2)26-21-25(20-24(23-37)33-39-28-10-6-7-11-29(28)45-33)46-31(26)32-27(35)22-30(47-32)40(3)14-17-44-34(41)38-13-16-43-19-18-42-15-9-5-4-8-12-36/h6-7,10-11,20-22H,4-5,8-9,12-19H2,1-3H3,(H,38,41)/b24-20+
InChIKeyIAAQSCWCAFAVOF-HIXSDJFHSA-N
XLogP8.32
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.32
LogP ≤ 58.32
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'}

Analyze 2-[[10-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-methylamino]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[10-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-methylamino]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate?
The IUPAC name of 2-[[10-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-methylamino]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate (CID 154615010) is 2-[[10-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-methylamino]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate.
What is the SMILES notation for 2-[[10-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-methylamino]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate?
The canonical SMILES for 2-[[10-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-methylamino]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate is CN(CCOC(=O)NCCOCCOCCCCCCCl)c1cc2c(s1)-c1sc(/C=C(\C#N)c3nc4ccccc4o3)cc1C2(C)C.
What is the InChIKey of 2-[[10-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-methylamino]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate?
The InChIKey is IAAQSCWCAFAVOF-HIXSDJFHSA-N. The full InChI is InChI=1S/C35H41ClN4O5S2/c1-35(2)26-21-25(20-24(23-37)33-39-28-10-6-7-11-29(28)45-33)46-31(26)32-27(35)22-30(47-32)40(3)14-17-44-34(41)38-13-16-43-19-18-42-15-9-5-4-8-12-36/h6-7,10-11,20-22H,4-5,8-9,12-19H2,1-3H3,(H,38,41)/b24-20+.
What are the key properties of 2-[[10-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-methylamino]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate?
2-[[10-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-methylamino]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate has a molecular weight of 697.32 g/mol, XLogP of 8.32, 18 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[10-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-methylamino]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate is sourced from PubChem (CID 154615010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).