4-[[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylmethyl]-7-methoxychromen-2-one

C21H20O6S — CID 52950059

IUPAC4-[[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylmethyl]-7-methoxychromen-2-one
SMILESCOc1ccc2c(CSCC(=O)c3ccc(OC)c(OC)c3)cc(=O)oc2c1
InChIInChI=1S/C21H20O6S/c1-24-15-5-6-16-14(9-21(23)27-19(16)10-15)11-28-12-17(22)13-4-7-18(25-2)20(8-13)26-3/h4-10H,11-12H2,1-3H3
InChIKeySKCWOLSIBUBXEU-UHFFFAOYSA-N
MW400.45 g/mol
LogP3.93
Rot. Bonds8

About 4-[[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylmethyl]-7-methoxychromen-2-one

4-[[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylmethyl]-7-methoxychromen-2-one (PubChem CID 52950059) has the molecular formula C21H20O6S and a molecular weight of 400.45 g/mol. Its IUPAC name is 4-[[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylmethyl]-7-methoxychromen-2-one.

Molecular Properties

Compound Name4-[[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylmethyl]-7-methoxychromen-2-one
PubChem CID52950059
Molecular FormulaC21H20O6S
Molecular Weight400.45 g/mol
Exact Mass400.10
IUPAC Name4-[[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylmethyl]-7-methoxychromen-2-one
SMILESCOc1ccc2c(CSCC(=O)c3ccc(OC)c(OC)c3)cc(=O)oc2c1
InChIInChI=1S/C21H20O6S/c1-24-15-5-6-16-14(9-21(23)27-19(16)10-15)11-28-12-17(22)13-4-7-18(25-2)20(8-13)26-3/h4-10H,11-12H2,1-3H3
InChIKeySKCWOLSIBUBXEU-UHFFFAOYSA-N
XLogP3.93
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(7-methoxy-2-oxochromen-4-yl)methyl 4-ethoxy-3-methoxybenzoate
CID 7811334
(7-methoxy-2-oxochromen-4-yl)methyl 3,4,5-trimethoxybenzoate
CID 3971708
4-(iodomethyl)-7-methoxychromen-2-one
CID 129188629
(7-methoxy-2-oxochromen-4-yl)methyl 2-phenylsulfanylacetate
CID 4544422
(7-methoxy-2-oxochromen-4-yl)methyl 2-methylpropanoate
CID 7782409
4-(3,4-dimethoxyphenyl)-7-methoxychromen-2-one
CID 46879082
(7-methoxy-2-oxochromen-4-yl)methyl-methylazanium
CID 8931836
(7-methoxy-2-oxochromen-4-yl)methyl 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7654387
(7-methoxy-2-oxochromen-4-yl)methyl 2-(2,4-dichlorophenoxy)acetate
CID 5154223
4-[(2-acetyl-4-chlorophenoxy)methyl]-7-methoxychromen-2-one
CID 4998771
(7-methoxy-2-oxochromen-4-yl)methyl 3-(3,4,5-trimethoxyphenyl)propanoate
CID 4693748
(7-methoxy-2-oxochromen-4-yl)methyl quinoxaline-6-carboxylate
CID 7676822

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylmethyl]-7-methoxychromen-2-one?
The IUPAC name of 4-[[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylmethyl]-7-methoxychromen-2-one (CID 52950059) is 4-[[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylmethyl]-7-methoxychromen-2-one.
What is the SMILES notation for 4-[[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylmethyl]-7-methoxychromen-2-one?
The canonical SMILES for 4-[[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylmethyl]-7-methoxychromen-2-one is COc1ccc2c(CSCC(=O)c3ccc(OC)c(OC)c3)cc(=O)oc2c1.
What is the InChIKey of 4-[[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylmethyl]-7-methoxychromen-2-one?
The InChIKey is SKCWOLSIBUBXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O6S/c1-24-15-5-6-16-14(9-21(23)27-19(16)10-15)11-28-12-17(22)13-4-7-18(25-2)20(8-13)26-3/h4-10H,11-12H2,1-3H3.
What are the key properties of 4-[[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylmethyl]-7-methoxychromen-2-one?
4-[[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylmethyl]-7-methoxychromen-2-one has a molecular weight of 400.45 g/mol, XLogP of 3.93, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylmethyl]-7-methoxychromen-2-one is sourced from PubChem (CID 52950059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).