(2,4,6-trimethylcyclohexyl) 2-[4-(4-acetylpiperazin-1-yl)-3-[(2-ethyl-5-methylphenoxy)sulfinylamino]phenyl]-5-chloro-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C37H44ClN7O5S — CID 21340161

IUPAC(2,4,6-trimethylcyclohexyl) 2-[4-(4-acetylpiperazin-1-yl)-3-[(2-ethyl-5-methylphenoxy)sulfinylamino]phenyl]-5-chloro-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(N4CCN(C(C)=O)CC4)c(NS(=O)Oc4cc(C)ccc4CC)c3)[nH]n2c1Cl
InChIInChI=1S/C37H44ClN7O5S/c1-8-26-10-9-21(2)19-30(26)50-51(48)42-28-20-27(11-12-29(28)44-15-13-43(14-16-44)25(6)46)35-40-36-31(32(39-7)34(38)45(36)41-35)37(47)49-33-23(4)17-22(3)18-24(33)5/h9-12,19-20,22-24,33,42H,8,13-18H2,1-6H3,(H,40,41)
InChIKeyGHIBAJHFGCTWDG-UHFFFAOYSA-N
MW734.32 g/mol
LogP7.37
Rot. Bonds9

About (2,4,6-trimethylcyclohexyl) 2-[4-(4-acetylpiperazin-1-yl)-3-[(2-ethyl-5-methylphenoxy)sulfinylamino]phenyl]-5-chloro-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

(2,4,6-trimethylcyclohexyl) 2-[4-(4-acetylpiperazin-1-yl)-3-[(2-ethyl-5-methylphenoxy)sulfinylamino]phenyl]-5-chloro-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 21340161) has the molecular formula C37H44ClN7O5S and a molecular weight of 734.32 g/mol. Its IUPAC name is (2,4,6-trimethylcyclohexyl) 2-[4-(4-acetylpiperazin-1-yl)-3-[(2-ethyl-5-methylphenoxy)sulfinylamino]phenyl]-5-chloro-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

Compound Name(2,4,6-trimethylcyclohexyl) 2-[4-(4-acetylpiperazin-1-yl)-3-[(2-ethyl-5-methylphenoxy)sulfinylamino]phenyl]-5-chloro-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
PubChem CID21340161
Molecular FormulaC37H44ClN7O5S
Molecular Weight734.32 g/mol
Exact Mass733.28
IUPAC Name(2,4,6-trimethylcyclohexyl) 2-[4-(4-acetylpiperazin-1-yl)-3-[(2-ethyl-5-methylphenoxy)sulfinylamino]phenyl]-5-chloro-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(N4CCN(C(C)=O)CC4)c(NS(=O)Oc4cc(C)ccc4CC)c3)[nH]n2c1Cl
InChIInChI=1S/C37H44ClN7O5S/c1-8-26-10-9-21(2)19-30(26)50-51(48)42-28-20-27(11-12-29(28)44-15-13-43(14-16-44)25(6)46)35-40-36-31(32(39-7)34(38)45(36)41-35)37(47)49-33-23(4)17-22(3)18-24(33)5/h9-12,19-20,22-24,33,42H,8,13-18H2,1-6H3,(H,40,41)
InChIKeyGHIBAJHFGCTWDG-UHFFFAOYSA-N
XLogP7.37
TPSA125.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.32
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2,4,6-trimethylcyclohexyl) 2-[4-(4-acetylpiperazin-1-yl)-3-[(2-ethyl-5-methylphenoxy)sulfinylamino]phenyl]-5-chloro-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethylcyclohexyl) 2-[4-(4-acetylpiperazin-1-yl)-3-[(2-ethyl-5-methylphenoxy)sulfinylamino]phenyl]-5-chloro-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The IUPAC name of (2,4,6-trimethylcyclohexyl) 2-[4-(4-acetylpiperazin-1-yl)-3-[(2-ethyl-5-methylphenoxy)sulfinylamino]phenyl]-5-chloro-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 21340161) is (2,4,6-trimethylcyclohexyl) 2-[4-(4-acetylpiperazin-1-yl)-3-[(2-ethyl-5-methylphenoxy)sulfinylamino]phenyl]-5-chloro-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.
What is the SMILES notation for (2,4,6-trimethylcyclohexyl) 2-[4-(4-acetylpiperazin-1-yl)-3-[(2-ethyl-5-methylphenoxy)sulfinylamino]phenyl]-5-chloro-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The canonical SMILES for (2,4,6-trimethylcyclohexyl) 2-[4-(4-acetylpiperazin-1-yl)-3-[(2-ethyl-5-methylphenoxy)sulfinylamino]phenyl]-5-chloro-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is [C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(N4CCN(C(C)=O)CC4)c(NS(=O)Oc4cc(C)ccc4CC)c3)[nH]n2c1Cl.
What is the InChIKey of (2,4,6-trimethylcyclohexyl) 2-[4-(4-acetylpiperazin-1-yl)-3-[(2-ethyl-5-methylphenoxy)sulfinylamino]phenyl]-5-chloro-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The InChIKey is GHIBAJHFGCTWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44ClN7O5S/c1-8-26-10-9-21(2)19-30(26)50-51(48)42-28-20-27(11-12-29(28)44-15-13-43(14-16-44)25(6)46)35-40-36-31(32(39-7)34(38)45(36)41-35)37(47)49-33-23(4)17-22(3)18-24(33)5/h9-12,19-20,22-24,33,42H,8,13-18H2,1-6H3,(H,40,41).
What are the key properties of (2,4,6-trimethylcyclohexyl) 2-[4-(4-acetylpiperazin-1-yl)-3-[(2-ethyl-5-methylphenoxy)sulfinylamino]phenyl]-5-chloro-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
(2,4,6-trimethylcyclohexyl) 2-[4-(4-acetylpiperazin-1-yl)-3-[(2-ethyl-5-methylphenoxy)sulfinylamino]phenyl]-5-chloro-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 734.32 g/mol, XLogP of 7.37, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethylcyclohexyl) 2-[4-(4-acetylpiperazin-1-yl)-3-[(2-ethyl-5-methylphenoxy)sulfinylamino]phenyl]-5-chloro-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 21340161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).