(6,7-dimethyl-2-oxochromen-4-yl)methyl 1-benzothiophene-2-carboxylate

C21H16O4S — CID 7490468

IUPAC(6,7-dimethyl-2-oxochromen-4-yl)methyl 1-benzothiophene-2-carboxylate
SMILESCc1cc2oc(=O)cc(COC(=O)c3cc4ccccc4s3)c2cc1C
InChIInChI=1S/C21H16O4S/c1-12-7-16-15(10-20(22)25-17(16)8-13(12)2)11-24-21(23)19-9-14-5-3-4-6-18(14)26-19/h3-10H,11H2,1-2H3
InChIKeyQPFZXEMRLWOGJQ-UHFFFAOYSA-N
MW364.42 g/mol
LogP4.98
Rot. Bonds3

About (6,7-dimethyl-2-oxochromen-4-yl)methyl 1-benzothiophene-2-carboxylate

(6,7-dimethyl-2-oxochromen-4-yl)methyl 1-benzothiophene-2-carboxylate (PubChem CID 7490468) has the molecular formula C21H16O4S and a molecular weight of 364.42 g/mol. Its IUPAC name is (6,7-dimethyl-2-oxochromen-4-yl)methyl 1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name(6,7-dimethyl-2-oxochromen-4-yl)methyl 1-benzothiophene-2-carboxylate
PubChem CID7490468
Molecular FormulaC21H16O4S
Molecular Weight364.42 g/mol
Exact Mass364.08
IUPAC Name(6,7-dimethyl-2-oxochromen-4-yl)methyl 1-benzothiophene-2-carboxylate
SMILESCc1cc2oc(=O)cc(COC(=O)c3cc4ccccc4s3)c2cc1C
InChIInChI=1S/C21H16O4S/c1-12-7-16-15(10-20(22)25-17(16)8-13(12)2)11-24-21(23)19-9-14-5-3-4-6-18(14)26-19/h3-10H,11H2,1-2H3
InChIKeyQPFZXEMRLWOGJQ-UHFFFAOYSA-N
XLogP4.98
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(thiophene-2-carbonyl)benzoate
CID 46812034
(6,7-dimethyl-2-oxochromen-4-yl)methyl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 55326197
(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-methylbenzoate
CID 7382063
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-phenylbenzoate
CID 7229157
(6,7-dimethyl-2-oxochromen-4-yl)methyl 3,3-diphenylpropanoate
CID 7795348
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-oxo-1H-pyridine-3-carboxylate
CID 8786245
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 1-benzofuran-2-carboxylate
CID 7193771
(6,7-dimethyl-2-oxochromen-4-yl)methyl 5-bromofuran-2-carboxylate
CID 8014150
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(2-amino-2-oxoethoxy)benzoate
CID 46641278
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(3,4-dimethylphenyl)acetate
CID 8527160

Frequently Asked Questions

What is the IUPAC name of (6,7-dimethyl-2-oxochromen-4-yl)methyl 1-benzothiophene-2-carboxylate?
The IUPAC name of (6,7-dimethyl-2-oxochromen-4-yl)methyl 1-benzothiophene-2-carboxylate (CID 7490468) is (6,7-dimethyl-2-oxochromen-4-yl)methyl 1-benzothiophene-2-carboxylate.
What is the SMILES notation for (6,7-dimethyl-2-oxochromen-4-yl)methyl 1-benzothiophene-2-carboxylate?
The canonical SMILES for (6,7-dimethyl-2-oxochromen-4-yl)methyl 1-benzothiophene-2-carboxylate is Cc1cc2oc(=O)cc(COC(=O)c3cc4ccccc4s3)c2cc1C.
What is the InChIKey of (6,7-dimethyl-2-oxochromen-4-yl)methyl 1-benzothiophene-2-carboxylate?
The InChIKey is QPFZXEMRLWOGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O4S/c1-12-7-16-15(10-20(22)25-17(16)8-13(12)2)11-24-21(23)19-9-14-5-3-4-6-18(14)26-19/h3-10H,11H2,1-2H3.
What are the key properties of (6,7-dimethyl-2-oxochromen-4-yl)methyl 1-benzothiophene-2-carboxylate?
(6,7-dimethyl-2-oxochromen-4-yl)methyl 1-benzothiophene-2-carboxylate has a molecular weight of 364.42 g/mol, XLogP of 4.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dimethyl-2-oxochromen-4-yl)methyl 1-benzothiophene-2-carboxylate is sourced from PubChem (CID 7490468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).