benzyl (3-hydroxy-1-benzothiophen-2-yl) carbonate

C16H12O4S — CID 70364880

IUPACbenzyl (3-hydroxy-1-benzothiophen-2-yl) carbonate
SMILESO=C(OCc1ccccc1)Oc1sc2ccccc2c1O
InChIInChI=1S/C16H12O4S/c17-14-12-8-4-5-9-13(12)21-15(14)20-16(18)19-10-11-6-2-1-3-7-11/h1-9,17H,10H2
InChIKeyXVHDUDKYIOKRAK-UHFFFAOYSA-N
MW300.34 g/mol
LogP4.32
Rot. Bonds3

About benzyl (3-hydroxy-1-benzothiophen-2-yl) carbonate

benzyl (3-hydroxy-1-benzothiophen-2-yl) carbonate (PubChem CID 70364880) has the molecular formula C16H12O4S and a molecular weight of 300.34 g/mol. Its IUPAC name is benzyl (3-hydroxy-1-benzothiophen-2-yl) carbonate.

Molecular Properties

Compound Namebenzyl (3-hydroxy-1-benzothiophen-2-yl) carbonate
PubChem CID70364880
Molecular FormulaC16H12O4S
Molecular Weight300.34 g/mol
Exact Mass300.05
IUPAC Namebenzyl (3-hydroxy-1-benzothiophen-2-yl) carbonate
SMILESO=C(OCc1ccccc1)Oc1sc2ccccc2c1O
InChIInChI=1S/C16H12O4S/c17-14-12-8-4-5-9-13(12)21-15(14)20-16(18)19-10-11-6-2-1-3-7-11/h1-9,17H,10H2
InChIKeyXVHDUDKYIOKRAK-UHFFFAOYSA-N
XLogP4.32
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}

Analyze benzyl (3-hydroxy-1-benzothiophen-2-yl) carbonate 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

ethyl (3-phenylmethoxy-1-benzothiophen-2-yl) carbonate
CID 69121049
[3-[(4-bromophenyl)methoxy]-1-benzothiophen-2-yl] ethyl carbonate
CID 69121482
benzyl (2,4,6-trichlorophenyl) carbonate
CID 165347479
benzyl phenylmethoxycarbonyl carbonate
CID 3649378
benzyl (4-methylphenyl) carbonate
CID 118690287
benzyl phenylmethoxycarbonyloxy carbonate;carbonic acid
CID 160645724
benzyl (4-formylphenyl) carbonate
CID 11334337
3-(phenylmethoxymethyl)-1-benzothiophene-2-carboxylic acid
CID 43155275
(4-methoxyphenyl)methyl phenyl carbonate
CID 3084543
benzyl 2-hydroxyethyl carbonate
CID 139815197
phenylmethoxycarbonyl acetate
CID 88811715
(3-fluoro-1-benzothiophen-2-yl) hydrogen carbonate
CID 69364733

Frequently Asked Questions

What is the IUPAC name of benzyl (3-hydroxy-1-benzothiophen-2-yl) carbonate?
The IUPAC name of benzyl (3-hydroxy-1-benzothiophen-2-yl) carbonate (CID 70364880) is benzyl (3-hydroxy-1-benzothiophen-2-yl) carbonate.
What is the SMILES notation for benzyl (3-hydroxy-1-benzothiophen-2-yl) carbonate?
The canonical SMILES for benzyl (3-hydroxy-1-benzothiophen-2-yl) carbonate is O=C(OCc1ccccc1)Oc1sc2ccccc2c1O.
What is the InChIKey of benzyl (3-hydroxy-1-benzothiophen-2-yl) carbonate?
The InChIKey is XVHDUDKYIOKRAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O4S/c17-14-12-8-4-5-9-13(12)21-15(14)20-16(18)19-10-11-6-2-1-3-7-11/h1-9,17H,10H2.
What are the key properties of benzyl (3-hydroxy-1-benzothiophen-2-yl) carbonate?
benzyl (3-hydroxy-1-benzothiophen-2-yl) carbonate has a molecular weight of 300.34 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3-hydroxy-1-benzothiophen-2-yl) carbonate is sourced from PubChem (CID 70364880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).