formyl 2-methylbenzoate;2H-thiopyrano[3,2-b]chromen-10-one

C21H16O5S — CID 174828124

IUPACformyl 2-methylbenzoate;2H-thiopyrano[3,2-b]chromen-10-one
SMILESCc1ccccc1C(=O)OC=O.O=c1c2c(oc3ccccc13)C=CCS2
InChIInChI=1S/C12H8O2S.C9H8O3/c13-11-8-4-1-2-5-9(8)14-10-6-3-7-15-12(10)11;1-7-4-2-3-5-8(7)9(11)12-6-10/h1-6H,7H2;2-6H,1H3
InChIKeyLIMAJHBFPHROTI-UHFFFAOYSA-N
MW380.42 g/mol
LogP4.22
Rot. Bonds2

About formyl 2-methylbenzoate;2H-thiopyrano[3,2-b]chromen-10-one

formyl 2-methylbenzoate;2H-thiopyrano[3,2-b]chromen-10-one (PubChem CID 174828124) has the molecular formula C21H16O5S and a molecular weight of 380.42 g/mol. Its IUPAC name is formyl 2-methylbenzoate;2H-thiopyrano[3,2-b]chromen-10-one.

Molecular Properties

Compound Nameformyl 2-methylbenzoate;2H-thiopyrano[3,2-b]chromen-10-one
PubChem CID174828124
Molecular FormulaC21H16O5S
Molecular Weight380.42 g/mol
Exact Mass380.07
IUPAC Nameformyl 2-methylbenzoate;2H-thiopyrano[3,2-b]chromen-10-one
SMILESCc1ccccc1C(=O)OC=O.O=c1c2c(oc3ccccc13)C=CCS2
InChIInChI=1S/C12H8O2S.C9H8O3/c13-11-8-4-1-2-5-9(8)14-10-6-3-7-15-12(10)11;1-7-4-2-3-5-8(7)9(11)12-6-10/h1-6H,7H2;2-6H,1H3
InChIKeyLIMAJHBFPHROTI-UHFFFAOYSA-N
XLogP4.22
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze formyl 2-methylbenzoate;2H-thiopyrano[3,2-b]chromen-10-one 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

thiophene;2H-thiopyrano[3,2-b]chromen-10-one
CID 174831002
3-chloro-2H-thiopyrano[3,2-b]chromen-10-one
CID 154367081
ethyl 9-oxoxanthene-1-carboxylate
CID 174406406
bromo 2-methylbenzoate
CID 67185739
ethyl 2-(2-methylphenyl)-4-oxochromene-3-carboxylate
CID 154714903
2-methyl-N-(9-oxoxanthen-3-yl)benzamide
CID 23472165
(10-oxo-2H-thiopyrano[3,2-b]chromen-2-yl) thiohypochlorite
CID 174797485
[(Z)-1-(2-methylphenyl)prop-1-enyl] formate
CID 142267144
(6-oxo-2,3-dihydropyran-2-yl)methyl 2-methylbenzoate
CID 129127022
3,4-dihydro-2H-thiopyrano[2,3-b]chromen-5-one
CID 170838303
1-chloro-4-propoxythioxanthen-9-one;formyl 2-methylbenzoate
CID 174796208
(2-oxo-3H-1,3-benzoxazol-4-yl) 2-methylbenzoate
CID 71579598

Frequently Asked Questions

What is the IUPAC name of formyl 2-methylbenzoate;2H-thiopyrano[3,2-b]chromen-10-one?
The IUPAC name of formyl 2-methylbenzoate;2H-thiopyrano[3,2-b]chromen-10-one (CID 174828124) is formyl 2-methylbenzoate;2H-thiopyrano[3,2-b]chromen-10-one.
What is the SMILES notation for formyl 2-methylbenzoate;2H-thiopyrano[3,2-b]chromen-10-one?
The canonical SMILES for formyl 2-methylbenzoate;2H-thiopyrano[3,2-b]chromen-10-one is Cc1ccccc1C(=O)OC=O.O=c1c2c(oc3ccccc13)C=CCS2.
What is the InChIKey of formyl 2-methylbenzoate;2H-thiopyrano[3,2-b]chromen-10-one?
The InChIKey is LIMAJHBFPHROTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8O2S.C9H8O3/c13-11-8-4-1-2-5-9(8)14-10-6-3-7-15-12(10)11;1-7-4-2-3-5-8(7)9(11)12-6-10/h1-6H,7H2;2-6H,1H3.
What are the key properties of formyl 2-methylbenzoate;2H-thiopyrano[3,2-b]chromen-10-one?
formyl 2-methylbenzoate;2H-thiopyrano[3,2-b]chromen-10-one has a molecular weight of 380.42 g/mol, XLogP of 4.22, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for formyl 2-methylbenzoate;2H-thiopyrano[3,2-b]chromen-10-one is sourced from PubChem (CID 174828124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).