[2-[methyl-(2-morpholin-4-ylacetyl)amino]-4-[(2-methylpropan-2-yl)oxycarbonyl]thieno[3,2-b]pyrrol-5-yl]boronic acid

C18H26BN3O6S — CID 90046276

IUPAC[2-[methyl-(2-morpholin-4-ylacetyl)amino]-4-[(2-methylpropan-2-yl)oxycarbonyl]thieno[3,2-b]pyrrol-5-yl]boronic acid
SMILESCN(C(=O)CN1CCOCC1)c1cc2c(cc(B(O)O)n2C(=O)OC(C)(C)C)s1
InChIInChI=1S/C18H26BN3O6S/c1-18(2,3)28-17(24)22-12-9-16(29-13(12)10-14(22)19(25)26)20(4)15(23)11-21-5-7-27-8-6-21/h9-10,25-26H,5-8,11H2,1-4H3
InChIKeyWRDSYMPTPVFUEL-UHFFFAOYSA-N
MW423.30 g/mol
LogP0.46
Rot. Bonds4

About [2-[methyl-(2-morpholin-4-ylacetyl)amino]-4-[(2-methylpropan-2-yl)oxycarbonyl]thieno[3,2-b]pyrrol-5-yl]boronic acid

[2-[methyl-(2-morpholin-4-ylacetyl)amino]-4-[(2-methylpropan-2-yl)oxycarbonyl]thieno[3,2-b]pyrrol-5-yl]boronic acid (PubChem CID 90046276) has the molecular formula C18H26BN3O6S and a molecular weight of 423.30 g/mol. Its IUPAC name is [2-[methyl-(2-morpholin-4-ylacetyl)amino]-4-[(2-methylpropan-2-yl)oxycarbonyl]thieno[3,2-b]pyrrol-5-yl]boronic acid.

Molecular Properties

Compound Name[2-[methyl-(2-morpholin-4-ylacetyl)amino]-4-[(2-methylpropan-2-yl)oxycarbonyl]thieno[3,2-b]pyrrol-5-yl]boronic acid
PubChem CID90046276
Molecular FormulaC18H26BN3O6S
Molecular Weight423.30 g/mol
Exact Mass423.16
IUPAC Name[2-[methyl-(2-morpholin-4-ylacetyl)amino]-4-[(2-methylpropan-2-yl)oxycarbonyl]thieno[3,2-b]pyrrol-5-yl]boronic acid
SMILESCN(C(=O)CN1CCOCC1)c1cc2c(cc(B(O)O)n2C(=O)OC(C)(C)C)s1
InChIInChI=1S/C18H26BN3O6S/c1-18(2,3)28-17(24)22-12-9-16(29-13(12)10-14(22)19(25)26)20(4)15(23)11-21-5-7-27-8-6-21/h9-10,25-26H,5-8,11H2,1-4H3
InChIKeyWRDSYMPTPVFUEL-UHFFFAOYSA-N
XLogP0.46
TPSA104.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.30
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[2-[(cyclohexylamino)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]thieno[3,2-b]pyrrol-5-yl]boronic acid
CID 90077482
methoxymethane;N-[3-(methoxymethyl)-4-morpholin-4-ylphenyl]-N-methyl-2-morpholin-4-ylacetamide
CID 143227695
tert-butyl 2-[7,13,16-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,10-dioxa-4,7,13,16-tetrazacyclooctadec-4-yl]acetate;ethane
CID 156838383
[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
CID 57355739
tert-butyl 4-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]piperazine-1-carboxylate
CID 95635851
[4,5-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
CID 131364457
[5-[(4,4-dimethoxypiperidin-1-yl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
CID 57355743
[4,5,6,7-tetramethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
CID 174084344
bis(tert-butyl indole-1-carboxylate);N,N-dimethylethanamine;4-ethylmorpholine
CID 123845567
tert-butyl morpholine-4-carboxylate;propan-1-ol
CID 145379856
tert-butyl 3-methyl-4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carboxylate
CID 58735548
N-methyl-2-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-N-phenylacetamide
CID 60503563

Frequently Asked Questions

What is the IUPAC name of [2-[methyl-(2-morpholin-4-ylacetyl)amino]-4-[(2-methylpropan-2-yl)oxycarbonyl]thieno[3,2-b]pyrrol-5-yl]boronic acid?
The IUPAC name of [2-[methyl-(2-morpholin-4-ylacetyl)amino]-4-[(2-methylpropan-2-yl)oxycarbonyl]thieno[3,2-b]pyrrol-5-yl]boronic acid (CID 90046276) is [2-[methyl-(2-morpholin-4-ylacetyl)amino]-4-[(2-methylpropan-2-yl)oxycarbonyl]thieno[3,2-b]pyrrol-5-yl]boronic acid.
What is the SMILES notation for [2-[methyl-(2-morpholin-4-ylacetyl)amino]-4-[(2-methylpropan-2-yl)oxycarbonyl]thieno[3,2-b]pyrrol-5-yl]boronic acid?
The canonical SMILES for [2-[methyl-(2-morpholin-4-ylacetyl)amino]-4-[(2-methylpropan-2-yl)oxycarbonyl]thieno[3,2-b]pyrrol-5-yl]boronic acid is CN(C(=O)CN1CCOCC1)c1cc2c(cc(B(O)O)n2C(=O)OC(C)(C)C)s1.
What is the InChIKey of [2-[methyl-(2-morpholin-4-ylacetyl)amino]-4-[(2-methylpropan-2-yl)oxycarbonyl]thieno[3,2-b]pyrrol-5-yl]boronic acid?
The InChIKey is WRDSYMPTPVFUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BN3O6S/c1-18(2,3)28-17(24)22-12-9-16(29-13(12)10-14(22)19(25)26)20(4)15(23)11-21-5-7-27-8-6-21/h9-10,25-26H,5-8,11H2,1-4H3.
What are the key properties of [2-[methyl-(2-morpholin-4-ylacetyl)amino]-4-[(2-methylpropan-2-yl)oxycarbonyl]thieno[3,2-b]pyrrol-5-yl]boronic acid?
[2-[methyl-(2-morpholin-4-ylacetyl)amino]-4-[(2-methylpropan-2-yl)oxycarbonyl]thieno[3,2-b]pyrrol-5-yl]boronic acid has a molecular weight of 423.30 g/mol, XLogP of 0.46, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl-(2-morpholin-4-ylacetyl)amino]-4-[(2-methylpropan-2-yl)oxycarbonyl]thieno[3,2-b]pyrrol-5-yl]boronic acid is sourced from PubChem (CID 90046276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).