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

C18H27BN2O4S — CID 90077482

IUPAC[2-[(cyclohexylamino)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]thieno[3,2-b]pyrrol-5-yl]boronic acid
SMILESCC(C)(C)OC(=O)n1c(B(O)O)cc2sc(CNC3CCCCC3)cc21
InChIInChI=1S/C18H27BN2O4S/c1-18(2,3)25-17(22)21-14-9-13(11-20-12-7-5-4-6-8-12)26-15(14)10-16(21)19(23)24/h9-10,12,20,23-24H,4-8,11H2,1-3H3
InChIKeyABCPJPMVYWEAMX-UHFFFAOYSA-N
MW378.30 g/mol
LogP2.59
Rot. Bonds4

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

[2-[(cyclohexylamino)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]thieno[3,2-b]pyrrol-5-yl]boronic acid (PubChem CID 90077482) has the molecular formula C18H27BN2O4S and a molecular weight of 378.30 g/mol. Its IUPAC name is [2-[(cyclohexylamino)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]thieno[3,2-b]pyrrol-5-yl]boronic acid.

Molecular Properties

Compound Name[2-[(cyclohexylamino)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]thieno[3,2-b]pyrrol-5-yl]boronic acid
PubChem CID90077482
Molecular FormulaC18H27BN2O4S
Molecular Weight378.30 g/mol
Exact Mass378.18
IUPAC Name[2-[(cyclohexylamino)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]thieno[3,2-b]pyrrol-5-yl]boronic acid
SMILESCC(C)(C)OC(=O)n1c(B(O)O)cc2sc(CNC3CCCCC3)cc21
InChIInChI=1S/C18H27BN2O4S/c1-18(2,3)25-17(22)21-14-9-13(11-20-12-7-5-4-6-8-12)26-15(14)10-16(21)19(23)24/h9-10,12,20,23-24H,4-8,11H2,1-3H3
InChIKeyABCPJPMVYWEAMX-UHFFFAOYSA-N
XLogP2.59
TPSA83.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.30
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]azepane-1-carboxylate
CID 107255053
tert-butyl 4-[(4-bromo-5-methylthiophen-2-yl)methylamino]piperidine-1-carboxylate
CID 107241646
tert-butyl 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]piperidine-1-carboxylate
CID 103527151
[6-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
CID 57356814
tert-butyl 3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)azetidine-1-carboxylate
CID 63303317
tert-butyl 4-(thiophen-2-ylmethylamino)piperidine-1-carboxylate
CID 43652164
tert-butyl 4-[(4-carbamoylthiophen-2-yl)methylamino]piperidine-1-carboxylate
CID 103801907
tert-butyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)azepane-1-carboxylate
CID 58603126
methyl 2-[5-[(cyclohexylamino)methyl]thiophen-2-yl]acetate
CID 82894760
tert-butyl (3S)-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]piperidine-1-carboxylate
CID 71630557
tert-butyl 4-[(4-cycloheptyl-2,6-dimethoxyphenyl)methylamino]piperidine-1-carboxylate
CID 163967221
5-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]methyl]thiophene-3-carboxylic acid
CID 107239346

Frequently Asked Questions

What is the IUPAC name of [2-[(cyclohexylamino)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]thieno[3,2-b]pyrrol-5-yl]boronic acid?
The IUPAC name of [2-[(cyclohexylamino)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]thieno[3,2-b]pyrrol-5-yl]boronic acid (CID 90077482) is [2-[(cyclohexylamino)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]thieno[3,2-b]pyrrol-5-yl]boronic acid.
What is the SMILES notation for [2-[(cyclohexylamino)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]thieno[3,2-b]pyrrol-5-yl]boronic acid?
The canonical SMILES for [2-[(cyclohexylamino)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]thieno[3,2-b]pyrrol-5-yl]boronic acid is CC(C)(C)OC(=O)n1c(B(O)O)cc2sc(CNC3CCCCC3)cc21.
What is the InChIKey of [2-[(cyclohexylamino)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]thieno[3,2-b]pyrrol-5-yl]boronic acid?
The InChIKey is ABCPJPMVYWEAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BN2O4S/c1-18(2,3)25-17(22)21-14-9-13(11-20-12-7-5-4-6-8-12)26-15(14)10-16(21)19(23)24/h9-10,12,20,23-24H,4-8,11H2,1-3H3.
What are the key properties of [2-[(cyclohexylamino)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]thieno[3,2-b]pyrrol-5-yl]boronic acid?
[2-[(cyclohexylamino)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]thieno[3,2-b]pyrrol-5-yl]boronic acid has a molecular weight of 378.30 g/mol, XLogP of 2.59, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(cyclohexylamino)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]thieno[3,2-b]pyrrol-5-yl]boronic acid is sourced from PubChem (CID 90077482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).