methyl [3-oxo-4-(oxolan-2-yl)-2,5-diphenylthiophen-2-yl] carbonate

C22H20O5S — CID 57234801

IUPACmethyl [3-oxo-4-(oxolan-2-yl)-2,5-diphenylthiophen-2-yl] carbonate
SMILESCOC(=O)OC1(c2ccccc2)SC(c2ccccc2)=C(C2CCCO2)C1=O
InChIInChI=1S/C22H20O5S/c1-25-21(24)27-22(16-11-6-3-7-12-16)20(23)18(17-13-8-14-26-17)19(28-22)15-9-4-2-5-10-15/h2-7,9-12,17H,8,13-14H2,1H3
InChIKeyQVLCVYGOUIBVEY-UHFFFAOYSA-N
MW396.46 g/mol
LogP4.53
Rot. Bonds4

About methyl [3-oxo-4-(oxolan-2-yl)-2,5-diphenylthiophen-2-yl] carbonate

methyl [3-oxo-4-(oxolan-2-yl)-2,5-diphenylthiophen-2-yl] carbonate (PubChem CID 57234801) has the molecular formula C22H20O5S and a molecular weight of 396.46 g/mol. Its IUPAC name is methyl [3-oxo-4-(oxolan-2-yl)-2,5-diphenylthiophen-2-yl] carbonate.

Molecular Properties

Compound Namemethyl [3-oxo-4-(oxolan-2-yl)-2,5-diphenylthiophen-2-yl] carbonate
PubChem CID57234801
Molecular FormulaC22H20O5S
Molecular Weight396.46 g/mol
Exact Mass396.10
IUPAC Namemethyl [3-oxo-4-(oxolan-2-yl)-2,5-diphenylthiophen-2-yl] carbonate
SMILESCOC(=O)OC1(c2ccccc2)SC(c2ccccc2)=C(C2CCCO2)C1=O
InChIInChI=1S/C22H20O5S/c1-25-21(24)27-22(16-11-6-3-7-12-16)20(23)18(17-13-8-14-26-17)19(28-22)15-9-4-2-5-10-15/h2-7,9-12,17H,8,13-14H2,1H3
InChIKeyQVLCVYGOUIBVEY-UHFFFAOYSA-N
XLogP4.53
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Tetramic acid, 74
CID 91899483
S-[(1S,2R,4S,5S)-4-methyl-3-oxo-2-[(1R)-1-phenylethoxy]-8-oxabicyclo[3.2.1]oct-6-en-6-yl] benzenecarbothioate
CID 11143718
S-[(1S,2R,5S)-3-oxo-2-[(1R)-1-phenylethoxy]-8-oxabicyclo[3.2.1]oct-6-en-6-yl] benzenecarbothioate
CID 101033386
S-[(1R,2S,5R)-3-oxo-2-[(1R)-1-phenylethoxy]-8-oxabicyclo[3.2.1]oct-6-en-6-yl] benzenecarbothioate
CID 101033387
Ethyl (2-oxo-1,2-diphenylethyl) carbonate
CID 19801564
trans-4-Benzoyl-2,2-dimethyl-5-phenyl-1,3-dioxolane
CID 12023939
(2,2-Dimethyl-5-phenyl-1,3-dioxolan-4-yl)-phenylmethanone
CID 12504135
cis-4-Benzoyl-2,2-dimethyl-5-phenyl-1,3-dioxolane
CID 12504137
cis-4-Benzoyl-2,2-dimethyl-5-p-methylphenyl-1,3-dioxolane
CID 12504140
trans-4-Benzoyl-2,2-dimethyl-5-p-methylphenyl-1,3-dioxolane
CID 129705552
(5R)-2,2-dimethyl-5-phenyl-4-phenylsulfanyloxolan-3-one
CID 134877399
(2S,5R)-2,4-diethyl-2,4-diphenyl-5-propan-2-yloxyoxolan-3-one
CID 162399519

Frequently Asked Questions

What is the IUPAC name of methyl [3-oxo-4-(oxolan-2-yl)-2,5-diphenylthiophen-2-yl] carbonate?
The IUPAC name of methyl [3-oxo-4-(oxolan-2-yl)-2,5-diphenylthiophen-2-yl] carbonate (CID 57234801) is methyl [3-oxo-4-(oxolan-2-yl)-2,5-diphenylthiophen-2-yl] carbonate.
What is the SMILES notation for methyl [3-oxo-4-(oxolan-2-yl)-2,5-diphenylthiophen-2-yl] carbonate?
The canonical SMILES for methyl [3-oxo-4-(oxolan-2-yl)-2,5-diphenylthiophen-2-yl] carbonate is COC(=O)OC1(c2ccccc2)SC(c2ccccc2)=C(C2CCCO2)C1=O.
What is the InChIKey of methyl [3-oxo-4-(oxolan-2-yl)-2,5-diphenylthiophen-2-yl] carbonate?
The InChIKey is QVLCVYGOUIBVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O5S/c1-25-21(24)27-22(16-11-6-3-7-12-16)20(23)18(17-13-8-14-26-17)19(28-22)15-9-4-2-5-10-15/h2-7,9-12,17H,8,13-14H2,1H3.
What are the key properties of methyl [3-oxo-4-(oxolan-2-yl)-2,5-diphenylthiophen-2-yl] carbonate?
methyl [3-oxo-4-(oxolan-2-yl)-2,5-diphenylthiophen-2-yl] carbonate has a molecular weight of 396.46 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [3-oxo-4-(oxolan-2-yl)-2,5-diphenylthiophen-2-yl] carbonate is sourced from PubChem (CID 57234801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).