(2,6-dimethylcyclohexyl) (5E)-5-[(Z,4Z)-2-chloro-4-thiochromen-2-ylidenebut-2-enylidene]-6-isocyano-2-(4-octoxy-2-pyridinyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C41H44ClN5O3S — CID 59005930

IUPAC(2,6-dimethylcyclohexyl) (5E)-5-[(Z,4Z)-2-chloro-4-thiochromen-2-ylidenebut-2-enylidene]-6-isocyano-2-(4-octoxy-2-pyridinyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1c(C(=O)OC2C(C)CCCC2C)c2nc(-c3cc(OCCCCCCCC)ccn3)nn2/c1=C/C(Cl)=C/C=C1/C=Cc2ccccc2S1
InChIInChI=1S/C41H44ClN5O3S/c1-5-6-7-8-9-12-24-49-31-22-23-44-33(26-31)39-45-40-36(41(48)50-38-27(2)14-13-15-28(38)3)37(43-4)34(47(40)46-39)25-30(42)19-21-32-20-18-29-16-10-11-17-35(29)51-32/h10-11,16-23,25-28,38H,5-9,12-15,24H2,1-3H3/b30-19-,32-21-,34-25+
InChIKeyFTWFRUOVVQGXRN-IORDQJJSSA-N
MW722.36 g/mol
LogP10.39
Rot. Bonds13

About (2,6-dimethylcyclohexyl) (5E)-5-[(Z,4Z)-2-chloro-4-thiochromen-2-ylidenebut-2-enylidene]-6-isocyano-2-(4-octoxy-2-pyridinyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

(2,6-dimethylcyclohexyl) (5E)-5-[(Z,4Z)-2-chloro-4-thiochromen-2-ylidenebut-2-enylidene]-6-isocyano-2-(4-octoxy-2-pyridinyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 59005930) has the molecular formula C41H44ClN5O3S and a molecular weight of 722.36 g/mol. Its IUPAC name is (2,6-dimethylcyclohexyl) (5E)-5-[(Z,4Z)-2-chloro-4-thiochromen-2-ylidenebut-2-enylidene]-6-isocyano-2-(4-octoxy-2-pyridinyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

Compound Name(2,6-dimethylcyclohexyl) (5E)-5-[(Z,4Z)-2-chloro-4-thiochromen-2-ylidenebut-2-enylidene]-6-isocyano-2-(4-octoxy-2-pyridinyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
PubChem CID59005930
Molecular FormulaC41H44ClN5O3S
Molecular Weight722.36 g/mol
Exact Mass721.29
IUPAC Name(2,6-dimethylcyclohexyl) (5E)-5-[(Z,4Z)-2-chloro-4-thiochromen-2-ylidenebut-2-enylidene]-6-isocyano-2-(4-octoxy-2-pyridinyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1c(C(=O)OC2C(C)CCCC2C)c2nc(-c3cc(OCCCCCCCC)ccn3)nn2/c1=C/C(Cl)=C/C=C1/C=Cc2ccccc2S1
InChIInChI=1S/C41H44ClN5O3S/c1-5-6-7-8-9-12-24-49-31-22-23-44-33(26-31)39-45-40-36(41(48)50-38-27(2)14-13-15-28(38)3)37(43-4)34(47(40)46-39)25-30(42)19-21-32-20-18-29-16-10-11-17-35(29)51-32/h10-11,16-23,25-28,38H,5-9,12-15,24H2,1-3H3/b30-19-,32-21-,34-25+
InChIKeyFTWFRUOVVQGXRN-IORDQJJSSA-N
XLogP10.39
TPSA82.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.36
LogP ≤ 510.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze (2,6-dimethylcyclohexyl) (5E)-5-[(Z,4Z)-2-chloro-4-thiochromen-2-ylidenebut-2-enylidene]-6-isocyano-2-(4-octoxy-2-pyridinyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate with MolForge

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Related Compounds

(2,4,6-trimethylcyclohexyl) 5-[[4-[butyl(ethyl)amino]-2-methylphenyl]methylidene]-6-isocyano-2-(2-methoxy-5-octoxyphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 72531805
(2,6-dimethylcyclohexyl) 5-[4-[butyl(ethyl)amino]-2-methylphenyl]imino-6-isocyano-2-[5-octoxy-2-(trifluoromethoxymethylideneamino)phenyl]pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 58856840
2-(4-hexoxyphenyl)-5-[3-(2-methoxyphenyl)prop-2-enylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3324488
2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-pentadecoxy-2-(4-pentadecoxy-2-pyridinyl)pyridine;ruthenium(2+);diisothiocyanate
CID 145025302
[4-[3-(2-pentylcyclohexyl)propoxy]phenyl] 4-octoxybenzoate
CID 67884838
2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-hexadecoxy-2-(4-hexadecoxy-2-pyridinyl)pyridine;ruthenium(2+);diisothiocyanate
CID 145025270
5-benzylidene-2-(4-hexoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3677078
6-octadecoxynaphthalene-2-carboxylic acid
CID 71245003
(E)-3-[3-(4-decoxyphenyl)-1-phenylpyrazol-4-yl]-2-isocyanoprop-2-enoic acid
CID 154601054
5-[(2-butoxyphenyl)methylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4277477
phenyl-(4,6,6-trihydroxy-4-octoxycyclohex-2-en-1-yl)methanone
CID 23069385
(5E)-5-[(4-butoxyphenyl)methylidene]-2-(4-hexoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 23431111

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylcyclohexyl) (5E)-5-[(Z,4Z)-2-chloro-4-thiochromen-2-ylidenebut-2-enylidene]-6-isocyano-2-(4-octoxy-2-pyridinyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The IUPAC name of (2,6-dimethylcyclohexyl) (5E)-5-[(Z,4Z)-2-chloro-4-thiochromen-2-ylidenebut-2-enylidene]-6-isocyano-2-(4-octoxy-2-pyridinyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 59005930) is (2,6-dimethylcyclohexyl) (5E)-5-[(Z,4Z)-2-chloro-4-thiochromen-2-ylidenebut-2-enylidene]-6-isocyano-2-(4-octoxy-2-pyridinyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.
What is the SMILES notation for (2,6-dimethylcyclohexyl) (5E)-5-[(Z,4Z)-2-chloro-4-thiochromen-2-ylidenebut-2-enylidene]-6-isocyano-2-(4-octoxy-2-pyridinyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The canonical SMILES for (2,6-dimethylcyclohexyl) (5E)-5-[(Z,4Z)-2-chloro-4-thiochromen-2-ylidenebut-2-enylidene]-6-isocyano-2-(4-octoxy-2-pyridinyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is [C-]#[N+]c1c(C(=O)OC2C(C)CCCC2C)c2nc(-c3cc(OCCCCCCCC)ccn3)nn2/c1=C/C(Cl)=C/C=C1/C=Cc2ccccc2S1.
What is the InChIKey of (2,6-dimethylcyclohexyl) (5E)-5-[(Z,4Z)-2-chloro-4-thiochromen-2-ylidenebut-2-enylidene]-6-isocyano-2-(4-octoxy-2-pyridinyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The InChIKey is FTWFRUOVVQGXRN-IORDQJJSSA-N. The full InChI is InChI=1S/C41H44ClN5O3S/c1-5-6-7-8-9-12-24-49-31-22-23-44-33(26-31)39-45-40-36(41(48)50-38-27(2)14-13-15-28(38)3)37(43-4)34(47(40)46-39)25-30(42)19-21-32-20-18-29-16-10-11-17-35(29)51-32/h10-11,16-23,25-28,38H,5-9,12-15,24H2,1-3H3/b30-19-,32-21-,34-25+.
What are the key properties of (2,6-dimethylcyclohexyl) (5E)-5-[(Z,4Z)-2-chloro-4-thiochromen-2-ylidenebut-2-enylidene]-6-isocyano-2-(4-octoxy-2-pyridinyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
(2,6-dimethylcyclohexyl) (5E)-5-[(Z,4Z)-2-chloro-4-thiochromen-2-ylidenebut-2-enylidene]-6-isocyano-2-(4-octoxy-2-pyridinyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 722.36 g/mol, XLogP of 10.39, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylcyclohexyl) (5E)-5-[(Z,4Z)-2-chloro-4-thiochromen-2-ylidenebut-2-enylidene]-6-isocyano-2-(4-octoxy-2-pyridinyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 59005930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).