benzyl N-[3-[5-(methoxymethyl)thiophen-3-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate

C23H30BNO5S — CID 170812453

IUPACbenzyl N-[3-[5-(methoxymethyl)thiophen-3-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
SMILESCOCc1cc(C=C(CNC(=O)OCc2ccccc2)B2OC(C)(C)C(C)(C)O2)cs1
InChIInChI=1S/C23H30BNO5S/c1-22(2)23(3,4)30-24(29-22)19(11-18-12-20(15-27-5)31-16-18)13-25-21(26)28-14-17-9-7-6-8-10-17/h6-12,16H,13-15H2,1-5H3,(H,25,26)
InChIKeyVYMKQRCGTWYXFR-UHFFFAOYSA-N
MW443.37 g/mol
LogP4.84
Rot. Bonds8

About benzyl N-[3-[5-(methoxymethyl)thiophen-3-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate

benzyl N-[3-[5-(methoxymethyl)thiophen-3-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (PubChem CID 170812453) has the molecular formula C23H30BNO5S and a molecular weight of 443.37 g/mol. Its IUPAC name is benzyl N-[3-[5-(methoxymethyl)thiophen-3-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[5-(methoxymethyl)thiophen-3-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
PubChem CID170812453
Molecular FormulaC23H30BNO5S
Molecular Weight443.37 g/mol
Exact Mass443.19
IUPAC Namebenzyl N-[3-[5-(methoxymethyl)thiophen-3-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
SMILESCOCc1cc(C=C(CNC(=O)OCc2ccccc2)B2OC(C)(C)C(C)(C)O2)cs1
InChIInChI=1S/C23H30BNO5S/c1-22(2)23(3,4)30-24(29-22)19(11-18-12-20(15-27-5)31-16-18)13-25-21(26)28-14-17-9-7-6-8-10-17/h6-12,16H,13-15H2,1-5H3,(H,25,26)
InChIKeyVYMKQRCGTWYXFR-UHFFFAOYSA-N
XLogP4.84
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.37
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(phenylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophene-2-carboxylic acid
CID 170812428
benzyl N-[3-(3-phenylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813528
benzyl N-[3-[4-(2-methoxyethoxy)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813355
methyl (E)-3-[4-[3-(phenylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]prop-2-enoate
CID 170813583
benzyl N-[3-(3-fluoro-5-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812389
benzyl N-[3-(6-hydroxynaphthalen-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813472
benzyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enyl]carbamate
CID 170813729
benzyl N-[3-(4-cyano-3-hydroxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812965
benzyl N-[3-(3-chloro-5-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812721
benzyl N-[3-(3-fluoro-4-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812722
benzyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,4,5-trifluorophenyl)prop-2-enyl]carbamate
CID 170812658
benzyl N-[3-(7-hydroxynaphthalen-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813471

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[5-(methoxymethyl)thiophen-3-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The IUPAC name of benzyl N-[3-[5-(methoxymethyl)thiophen-3-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (CID 170812453) is benzyl N-[3-[5-(methoxymethyl)thiophen-3-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate.
What is the SMILES notation for benzyl N-[3-[5-(methoxymethyl)thiophen-3-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The canonical SMILES for benzyl N-[3-[5-(methoxymethyl)thiophen-3-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is COCc1cc(C=C(CNC(=O)OCc2ccccc2)B2OC(C)(C)C(C)(C)O2)cs1.
What is the InChIKey of benzyl N-[3-[5-(methoxymethyl)thiophen-3-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The InChIKey is VYMKQRCGTWYXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30BNO5S/c1-22(2)23(3,4)30-24(29-22)19(11-18-12-20(15-27-5)31-16-18)13-25-21(26)28-14-17-9-7-6-8-10-17/h6-12,16H,13-15H2,1-5H3,(H,25,26).
What are the key properties of benzyl N-[3-[5-(methoxymethyl)thiophen-3-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
benzyl N-[3-[5-(methoxymethyl)thiophen-3-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate has a molecular weight of 443.37 g/mol, XLogP of 4.84, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[5-(methoxymethyl)thiophen-3-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is sourced from PubChem (CID 170812453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).