methyl 4-oxo-2-phenylthiochromene-8-carboxylate

C17H12O3S — CID 13297283

IUPACmethyl 4-oxo-2-phenylthiochromene-8-carboxylate
SMILESCOC(=O)c1cccc2c(=O)cc(-c3ccccc3)sc12
InChIInChI=1S/C17H12O3S/c1-20-17(19)13-9-5-8-12-14(18)10-15(21-16(12)13)11-6-3-2-4-7-11/h2-10H,1H3
InChIKeyYUIMWZDRXNUGMO-UHFFFAOYSA-N
MW296.35 g/mol
LogP3.72
Rot. Bonds2

About methyl 4-oxo-2-phenylthiochromene-8-carboxylate

methyl 4-oxo-2-phenylthiochromene-8-carboxylate (PubChem CID 13297283) has the molecular formula C17H12O3S and a molecular weight of 296.35 g/mol. Its IUPAC name is methyl 4-oxo-2-phenylthiochromene-8-carboxylate.

Molecular Properties

Compound Namemethyl 4-oxo-2-phenylthiochromene-8-carboxylate
PubChem CID13297283
Molecular FormulaC17H12O3S
Molecular Weight296.35 g/mol
Exact Mass296.05
IUPAC Namemethyl 4-oxo-2-phenylthiochromene-8-carboxylate
SMILESCOC(=O)c1cccc2c(=O)cc(-c3ccccc3)sc12
InChIInChI=1S/C17H12O3S/c1-20-17(19)13-9-5-8-12-14(18)10-15(21-16(12)13)11-6-3-2-4-7-11/h2-10H,1H3
InChIKeyYUIMWZDRXNUGMO-UHFFFAOYSA-N
XLogP3.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-methyl-5-oxo-2-phenylthieno[3,2-b]pyridine-7-carboxylate
CID 10780490
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
2-[2-(2-methoxycarbonyl-5-phenylthiophen-3-yl)acetyl]benzoic acid
CID 58390695
methyl naphthalene-1-carboxylate;dihydrochloride
CID 141115110
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 5-phenyl-3-phenylmethoxythiophene-2-carboxylate
CID 14154188
sodium;hydride;methyl naphthalene-1-carboxylate
CID 173423630
methyl 5-phenyl-2-(thian-3-ylamino)thiophene-3-carboxylate
CID 58869759
methyl 3-phenylquinoline-5-carboxylate
CID 15789216
6-chloro-2-phenylthiochromen-4-one;methyl 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)benzoate
CID 68842709
dimethyl naphthalene-1,4-dicarboxylate;naphthalene-1,4-dicarboxylic acid
CID 162019069
CID 143927120
CID 143927120

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-2-phenylthiochromene-8-carboxylate?
The IUPAC name of methyl 4-oxo-2-phenylthiochromene-8-carboxylate (CID 13297283) is methyl 4-oxo-2-phenylthiochromene-8-carboxylate.
What is the SMILES notation for methyl 4-oxo-2-phenylthiochromene-8-carboxylate?
The canonical SMILES for methyl 4-oxo-2-phenylthiochromene-8-carboxylate is COC(=O)c1cccc2c(=O)cc(-c3ccccc3)sc12.
What is the InChIKey of methyl 4-oxo-2-phenylthiochromene-8-carboxylate?
The InChIKey is YUIMWZDRXNUGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O3S/c1-20-17(19)13-9-5-8-12-14(18)10-15(21-16(12)13)11-6-3-2-4-7-11/h2-10H,1H3.
What are the key properties of methyl 4-oxo-2-phenylthiochromene-8-carboxylate?
methyl 4-oxo-2-phenylthiochromene-8-carboxylate has a molecular weight of 296.35 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-2-phenylthiochromene-8-carboxylate is sourced from PubChem (CID 13297283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).