[5-(bromomethylidene)-2-oxothiophen-3-yl]methyl N-(3-triethoxysilylpropyl)carbamate

C16H26BrNO6SSi — CID 67296718

IUPAC[5-(bromomethylidene)-2-oxothiophen-3-yl]methyl N-(3-triethoxysilylpropyl)carbamate
SMILESCCO[Si](CCCNC(=O)OCC1=CC(=CBr)SC1=O)(OCC)OCC
InChIInChI=1S/C16H26BrNO6SSi/c1-4-22-26(23-5-2,24-6-3)9-7-8-18-16(20)21-12-13-10-14(11-17)25-15(13)19/h10-11H,4-9,12H2,1-3H3,(H,18,20)
InChIKeyPBHFGIGHRMXCDO-UHFFFAOYSA-N
MW468.44 g/mol
LogP3.59
Rot. Bonds12

About [5-(bromomethylidene)-2-oxothiophen-3-yl]methyl N-(3-triethoxysilylpropyl)carbamate

[5-(bromomethylidene)-2-oxothiophen-3-yl]methyl N-(3-triethoxysilylpropyl)carbamate (PubChem CID 67296718) has the molecular formula C16H26BrNO6SSi and a molecular weight of 468.44 g/mol. Its IUPAC name is [5-(bromomethylidene)-2-oxothiophen-3-yl]methyl N-(3-triethoxysilylpropyl)carbamate.

Molecular Properties

Compound Name[5-(bromomethylidene)-2-oxothiophen-3-yl]methyl N-(3-triethoxysilylpropyl)carbamate
PubChem CID67296718
Molecular FormulaC16H26BrNO6SSi
Molecular Weight468.44 g/mol
Exact Mass467.04
IUPAC Name[5-(bromomethylidene)-2-oxothiophen-3-yl]methyl N-(3-triethoxysilylpropyl)carbamate
SMILESCCO[Si](CCCNC(=O)OCC1=CC(=CBr)SC1=O)(OCC)OCC
InChIInChI=1S/C16H26BrNO6SSi/c1-4-22-26(23-5-2,24-6-3)9-7-8-18-16(20)21-12-13-10-14(11-17)25-15(13)19/h10-11H,4-9,12H2,1-3H3,(H,18,20)
InChIKeyPBHFGIGHRMXCDO-UHFFFAOYSA-N
XLogP3.59
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.44
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(3-triethoxysilylpropylcarbamoyloxymethyl)benzoic acid
CID 141473259
[4-(N-phenylanilino)phenyl]methyl N-(3-triethoxysilylpropyl)carbamate
CID 20771518
[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methyl N-(3-triethoxysilylpropyl)carbamate
CID 59065485
tert-butyl [4-(3-triethoxysilylpropylcarbamoyloxymethyl)phenyl] carbonate
CID 58871421
octadecyl N-(3-triethoxysilylpropyl)carbamate
CID 58802948
[3-oxo-3-(3-triethoxysilylpropylamino)propyl] N-(3-triethoxysilylpropyl)carbamate
CID 123219063
heptadecyl N-(3-triethoxysilylpropyl)carbamate
CID 102190904
pyridin-2-yl N-(3-triethoxysilylpropyl)carbamate
CID 59228638
N,N-dimethylaniline;4-(3-triethoxysilylpropylcarbamoyloxymethyl)benzoic acid
CID 175092573
silane;3-triethoxysilylpropylurea
CID 161180470
2-amino-N-(3-triethoxysilylpropyl)acetamide
CID 59561209
but-3-ynyl N-(3-triethoxysilylpropyl)carbamate
CID 71441394

Frequently Asked Questions

What is the IUPAC name of [5-(bromomethylidene)-2-oxothiophen-3-yl]methyl N-(3-triethoxysilylpropyl)carbamate?
The IUPAC name of [5-(bromomethylidene)-2-oxothiophen-3-yl]methyl N-(3-triethoxysilylpropyl)carbamate (CID 67296718) is [5-(bromomethylidene)-2-oxothiophen-3-yl]methyl N-(3-triethoxysilylpropyl)carbamate.
What is the SMILES notation for [5-(bromomethylidene)-2-oxothiophen-3-yl]methyl N-(3-triethoxysilylpropyl)carbamate?
The canonical SMILES for [5-(bromomethylidene)-2-oxothiophen-3-yl]methyl N-(3-triethoxysilylpropyl)carbamate is CCO[Si](CCCNC(=O)OCC1=CC(=CBr)SC1=O)(OCC)OCC.
What is the InChIKey of [5-(bromomethylidene)-2-oxothiophen-3-yl]methyl N-(3-triethoxysilylpropyl)carbamate?
The InChIKey is PBHFGIGHRMXCDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrNO6SSi/c1-4-22-26(23-5-2,24-6-3)9-7-8-18-16(20)21-12-13-10-14(11-17)25-15(13)19/h10-11H,4-9,12H2,1-3H3,(H,18,20).
What are the key properties of [5-(bromomethylidene)-2-oxothiophen-3-yl]methyl N-(3-triethoxysilylpropyl)carbamate?
[5-(bromomethylidene)-2-oxothiophen-3-yl]methyl N-(3-triethoxysilylpropyl)carbamate has a molecular weight of 468.44 g/mol, XLogP of 3.59, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(bromomethylidene)-2-oxothiophen-3-yl]methyl N-(3-triethoxysilylpropyl)carbamate is sourced from PubChem (CID 67296718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).