(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(thiophene-2-carbonyl)benzoate

C24H18O5S — CID 46812034

IUPAC(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(thiophene-2-carbonyl)benzoate
SMILESCc1cc2oc(=O)cc(COC(=O)c3ccccc3C(=O)c3cccs3)c2cc1C
InChIInChI=1S/C24H18O5S/c1-14-10-19-16(12-22(25)29-20(19)11-15(14)2)13-28-24(27)18-7-4-3-6-17(18)23(26)21-8-5-9-30-21/h3-12H,13H2,1-2H3
InChIKeyNRWIGBXCJLEVFW-UHFFFAOYSA-N
MW418.47 g/mol
LogP5.06
Rot. Bonds5

About (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(thiophene-2-carbonyl)benzoate

(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(thiophene-2-carbonyl)benzoate (PubChem CID 46812034) has the molecular formula C24H18O5S and a molecular weight of 418.47 g/mol. Its IUPAC name is (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(thiophene-2-carbonyl)benzoate.

Molecular Properties

Compound Name(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(thiophene-2-carbonyl)benzoate
PubChem CID46812034
Molecular FormulaC24H18O5S
Molecular Weight418.47 g/mol
Exact Mass418.09
IUPAC Name(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(thiophene-2-carbonyl)benzoate
SMILESCc1cc2oc(=O)cc(COC(=O)c3ccccc3C(=O)c3cccs3)c2cc1C
InChIInChI=1S/C24H18O5S/c1-14-10-19-16(12-22(25)29-20(19)11-15(14)2)13-28-24(27)18-7-4-3-6-17(18)23(26)21-8-5-9-30-21/h3-12H,13H2,1-2H3
InChIKeyNRWIGBXCJLEVFW-UHFFFAOYSA-N
XLogP5.06
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.47
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-chlorobenzoate
CID 7477032
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-fluorobenzoate
CID 7864171
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-phenylbenzoate
CID 7229157
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-oxo-1H-pyridine-3-carboxylate
CID 8786245
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(2-amino-2-oxoethoxy)benzoate
CID 46641278
(6,7-dimethyl-2-oxochromen-4-yl)methyl 1-benzothiophene-2-carboxylate
CID 7490468
(7-hydroxy-2-oxochromen-4-yl)methyl thiophene-2-carboxylate
CID 8631408
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2,4-difluorobenzoate
CID 7764002
(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-methylbenzoate
CID 7382063
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2,5-dimethoxybenzoate
CID 7561182
(5-methyl-1,2-oxazol-3-yl)methyl 2-(thiophene-2-carbonyl)benzoate
CID 9063187
(6,7-dimethyl-2-oxochromen-4-yl)methyl 3,3-diphenylpropanoate
CID 7795348

Frequently Asked Questions

What is the IUPAC name of (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(thiophene-2-carbonyl)benzoate?
The IUPAC name of (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(thiophene-2-carbonyl)benzoate (CID 46812034) is (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(thiophene-2-carbonyl)benzoate.
What is the SMILES notation for (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(thiophene-2-carbonyl)benzoate?
The canonical SMILES for (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(thiophene-2-carbonyl)benzoate is Cc1cc2oc(=O)cc(COC(=O)c3ccccc3C(=O)c3cccs3)c2cc1C.
What is the InChIKey of (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(thiophene-2-carbonyl)benzoate?
The InChIKey is NRWIGBXCJLEVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18O5S/c1-14-10-19-16(12-22(25)29-20(19)11-15(14)2)13-28-24(27)18-7-4-3-6-17(18)23(26)21-8-5-9-30-21/h3-12H,13H2,1-2H3.
What are the key properties of (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(thiophene-2-carbonyl)benzoate?
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(thiophene-2-carbonyl)benzoate has a molecular weight of 418.47 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(thiophene-2-carbonyl)benzoate is sourced from PubChem (CID 46812034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).