ethyl 6-[[acetyl(methyl)amino]methyl]-2-[3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C33H43N5O6S — CID 20646418

IUPACethyl 6-[[acetyl(methyl)amino]methyl]-2-[3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILESCCCCCCCCOc1ccc(C)cc1OS(=O)Nc1cccc(-c2nc3c(C(=O)OCC)c(CN(C)C(C)=O)cn3[nH]2)c1
InChIInChI=1S/C33H43N5O6S/c1-6-8-9-10-11-12-18-43-28-17-16-23(3)19-29(28)44-45(41)36-27-15-13-14-25(20-27)31-34-32-30(33(40)42-7-2)26(22-38(32)35-31)21-37(5)24(4)39/h13-17,19-20,22,36H,6-12,18,21H2,1-5H3,(H,34,35)
InChIKeyZQEYDGOJENJVTF-UHFFFAOYSA-N
MW637.80 g/mol
LogP6.60
Rot. Bonds17

About ethyl 6-[[acetyl(methyl)amino]methyl]-2-[3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

ethyl 6-[[acetyl(methyl)amino]methyl]-2-[3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 20646418) has the molecular formula C33H43N5O6S and a molecular weight of 637.80 g/mol. Its IUPAC name is ethyl 6-[[acetyl(methyl)amino]methyl]-2-[3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[acetyl(methyl)amino]methyl]-2-[3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
PubChem CID20646418
Molecular FormulaC33H43N5O6S
Molecular Weight637.80 g/mol
Exact Mass637.29
IUPAC Nameethyl 6-[[acetyl(methyl)amino]methyl]-2-[3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILESCCCCCCCCOc1ccc(C)cc1OS(=O)Nc1cccc(-c2nc3c(C(=O)OCC)c(CN(C)C(C)=O)cn3[nH]2)c1
InChIInChI=1S/C33H43N5O6S/c1-6-8-9-10-11-12-18-43-28-17-16-23(3)19-29(28)44-45(41)36-27-15-13-14-25(20-27)31-34-32-30(33(40)42-7-2)26(22-38(32)35-31)21-37(5)24(4)39/h13-17,19-20,22,36H,6-12,18,21H2,1-5H3,(H,34,35)
InChIKeyZQEYDGOJENJVTF-UHFFFAOYSA-N
XLogP6.60
TPSA127.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.80
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 6-[[acetyl(methyl)amino]methyl]-2-[3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-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 ethyl 6-[[acetyl(methyl)amino]methyl]-2-[3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The IUPAC name of ethyl 6-[[acetyl(methyl)amino]methyl]-2-[3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 20646418) is ethyl 6-[[acetyl(methyl)amino]methyl]-2-[3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.
What is the SMILES notation for ethyl 6-[[acetyl(methyl)amino]methyl]-2-[3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The canonical SMILES for ethyl 6-[[acetyl(methyl)amino]methyl]-2-[3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is CCCCCCCCOc1ccc(C)cc1OS(=O)Nc1cccc(-c2nc3c(C(=O)OCC)c(CN(C)C(C)=O)cn3[nH]2)c1.
What is the InChIKey of ethyl 6-[[acetyl(methyl)amino]methyl]-2-[3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The InChIKey is ZQEYDGOJENJVTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N5O6S/c1-6-8-9-10-11-12-18-43-28-17-16-23(3)19-29(28)44-45(41)36-27-15-13-14-25(20-27)31-34-32-30(33(40)42-7-2)26(22-38(32)35-31)21-37(5)24(4)39/h13-17,19-20,22,36H,6-12,18,21H2,1-5H3,(H,34,35).
What are the key properties of ethyl 6-[[acetyl(methyl)amino]methyl]-2-[3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
ethyl 6-[[acetyl(methyl)amino]methyl]-2-[3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 637.80 g/mol, XLogP of 6.60, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[acetyl(methyl)amino]methyl]-2-[3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 20646418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).