tert-butyl N-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-7-fluoro-3-isocyano-1-benzothiophen-2-yl]carbamate

C19H22BFN2O4S — CID 171454093

IUPACtert-butyl N-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-7-fluoro-3-isocyano-1-benzothiophen-2-yl]carbamate
SMILES[C-]#[N+]c1c(NC(=O)OC(C)(C)C)sc2c(F)ccc(B3OCC(C)(C)CO3)c12
InChIInChI=1S/C19H22BFN2O4S/c1-18(2,3)27-17(24)23-16-14(22-6)13-11(7-8-12(21)15(13)28-16)20-25-9-19(4,5)10-26-20/h7-8H,9-10H2,1-5H3,(H,23,24)
InChIKeyVCIIQOZLDXETOC-UHFFFAOYSA-N
MW404.27 g/mol
LogP4.71
Rot. Bonds2

About tert-butyl N-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-7-fluoro-3-isocyano-1-benzothiophen-2-yl]carbamate

tert-butyl N-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-7-fluoro-3-isocyano-1-benzothiophen-2-yl]carbamate (PubChem CID 171454093) has the molecular formula C19H22BFN2O4S and a molecular weight of 404.27 g/mol. Its IUPAC name is tert-butyl N-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-7-fluoro-3-isocyano-1-benzothiophen-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-7-fluoro-3-isocyano-1-benzothiophen-2-yl]carbamate
PubChem CID171454093
Molecular FormulaC19H22BFN2O4S
Molecular Weight404.27 g/mol
Exact Mass404.14
IUPAC Nametert-butyl N-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-7-fluoro-3-isocyano-1-benzothiophen-2-yl]carbamate
SMILES[C-]#[N+]c1c(NC(=O)OC(C)(C)C)sc2c(F)ccc(B3OCC(C)(C)CO3)c12
InChIInChI=1S/C19H22BFN2O4S/c1-18(2,3)27-17(24)23-16-14(22-6)13-11(7-8-12(21)15(13)28-16)20-25-9-19(4,5)10-26-20/h7-8H,9-10H2,1-5H3,(H,23,24)
InChIKeyVCIIQOZLDXETOC-UHFFFAOYSA-N
XLogP4.71
TPSA61.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.27
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-7-fluoro-3-isocyano-1-benzothiophen-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 13007804
tert-butyl N-(4-bromo-3-methylphenyl)carbamate;tert-butyl N-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-methylphenyl]carbamate;2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane
CID 159017479
tert-butyl N-(2,5-difluorophenyl)carbamate
CID 14690685
tert-butyl N-[(4S)-4-(5-amino-2-fluorophenyl)-4-methyl-5H-1,3-oxazol-2-yl]carbamate
CID 125499635
tert-butyl N-(5-iodo-3-isocyanothiophen-2-yl)carbamate
CID 59526343
tert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]carbamate
CID 56973310
tert-butyl N-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-N-methylcarbamate
CID 132539877
tert-butyl (2R,5S)-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-3-isocyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 176872239
tert-butyl N-(3-cyano-7-fluoro-5-hydroxythieno[3,2-c]pyridin-5-ium-2-yl)carbamate
CID 176919442
tert-butyl N-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]carbamate
CID 53398548
2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5-fluorobenzaldehyde;ethane
CID 143501335
tert-butyl N-[2-fluoro-3-(2-fluorophenoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
CID 177164506

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-7-fluoro-3-isocyano-1-benzothiophen-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-7-fluoro-3-isocyano-1-benzothiophen-2-yl]carbamate (CID 171454093) is tert-butyl N-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-7-fluoro-3-isocyano-1-benzothiophen-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-7-fluoro-3-isocyano-1-benzothiophen-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-7-fluoro-3-isocyano-1-benzothiophen-2-yl]carbamate is [C-]#[N+]c1c(NC(=O)OC(C)(C)C)sc2c(F)ccc(B3OCC(C)(C)CO3)c12.
What is the InChIKey of tert-butyl N-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-7-fluoro-3-isocyano-1-benzothiophen-2-yl]carbamate?
The InChIKey is VCIIQOZLDXETOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BFN2O4S/c1-18(2,3)27-17(24)23-16-14(22-6)13-11(7-8-12(21)15(13)28-16)20-25-9-19(4,5)10-26-20/h7-8H,9-10H2,1-5H3,(H,23,24).
What are the key properties of tert-butyl N-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-7-fluoro-3-isocyano-1-benzothiophen-2-yl]carbamate?
tert-butyl N-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-7-fluoro-3-isocyano-1-benzothiophen-2-yl]carbamate has a molecular weight of 404.27 g/mol, XLogP of 4.71, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-7-fluoro-3-isocyano-1-benzothiophen-2-yl]carbamate is sourced from PubChem (CID 171454093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).