(7-methoxy-2-oxochromen-4-yl)methyl (2S)-2-phenylsulfanylpropanoate

C20H18O5S — CID 7806445

IUPAC(7-methoxy-2-oxochromen-4-yl)methyl (2S)-2-phenylsulfanylpropanoate
SMILESCOc1ccc2c(COC(=O)[C@H](C)Sc3ccccc3)cc(=O)oc2c1
InChIInChI=1S/C20H18O5S/c1-13(26-16-6-4-3-5-7-16)20(22)24-12-14-10-19(21)25-18-11-15(23-2)8-9-17(14)18/h3-11,13H,12H2,1-2H3/t13-/m0/s1
InChIKeyUBYIEZHYBCTEGN-ZDUSSCGKSA-N
MW370.43 g/mol
LogP4.03
Rot. Bonds6

About (7-methoxy-2-oxochromen-4-yl)methyl (2S)-2-phenylsulfanylpropanoate

(7-methoxy-2-oxochromen-4-yl)methyl (2S)-2-phenylsulfanylpropanoate (PubChem CID 7806445) has the molecular formula C20H18O5S and a molecular weight of 370.43 g/mol. Its IUPAC name is (7-methoxy-2-oxochromen-4-yl)methyl (2S)-2-phenylsulfanylpropanoate.

Molecular Properties

Compound Name(7-methoxy-2-oxochromen-4-yl)methyl (2S)-2-phenylsulfanylpropanoate
PubChem CID7806445
Molecular FormulaC20H18O5S
Molecular Weight370.43 g/mol
Exact Mass370.09
IUPAC Name(7-methoxy-2-oxochromen-4-yl)methyl (2S)-2-phenylsulfanylpropanoate
SMILESCOc1ccc2c(COC(=O)[C@H](C)Sc3ccccc3)cc(=O)oc2c1
InChIInChI=1S/C20H18O5S/c1-13(26-16-6-4-3-5-7-16)20(22)24-12-14-10-19(21)25-18-11-15(23-2)8-9-17(14)18/h3-11,13H,12H2,1-2H3/t13-/m0/s1
InChIKeyUBYIEZHYBCTEGN-ZDUSSCGKSA-N
XLogP4.03
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 54.03
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

(7-methoxy-2-oxochromen-4-yl)methyl 2-methylpropanoate
CID 7782409
(7-methoxy-2-oxochromen-4-yl)methyl 2-phenylsulfanylacetate
CID 4544422
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-phenylsulfanylpropanoate
CID 7806600
(7-methoxy-2-oxochromen-4-yl)methyl (3S)-3-phenylbutanoate
CID 7227766
(7-methoxy-2-oxochromen-4-yl)methyl (2S)-2-phenoxybutanoate
CID 7229879
(7-methoxy-2-oxochromen-4-yl)methyl 2-(3-chlorophenoxy)propanoate
CID 46793705
(7-methoxy-2-oxochromen-4-yl)methyl 2-iodobenzoate
CID 3876899
(7-methoxy-2-oxochromen-4-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 3933815
(7-methoxy-2-oxochromen-4-yl)methyl 2-phenoxybenzoate
CID 5205854
2-(7-methoxy-2-oxochromen-4-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 41180448
(7-methoxy-2-oxochromen-4-yl)methyl 3,4,5-trimethoxybenzoate
CID 3971708
(7-methoxy-2-oxochromen-4-yl)methyl 4-hydroxybutanoate
CID 10565549

Frequently Asked Questions

What is the IUPAC name of (7-methoxy-2-oxochromen-4-yl)methyl (2S)-2-phenylsulfanylpropanoate?
The IUPAC name of (7-methoxy-2-oxochromen-4-yl)methyl (2S)-2-phenylsulfanylpropanoate (CID 7806445) is (7-methoxy-2-oxochromen-4-yl)methyl (2S)-2-phenylsulfanylpropanoate.
What is the SMILES notation for (7-methoxy-2-oxochromen-4-yl)methyl (2S)-2-phenylsulfanylpropanoate?
The canonical SMILES for (7-methoxy-2-oxochromen-4-yl)methyl (2S)-2-phenylsulfanylpropanoate is COc1ccc2c(COC(=O)[C@H](C)Sc3ccccc3)cc(=O)oc2c1.
What is the InChIKey of (7-methoxy-2-oxochromen-4-yl)methyl (2S)-2-phenylsulfanylpropanoate?
The InChIKey is UBYIEZHYBCTEGN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H18O5S/c1-13(26-16-6-4-3-5-7-16)20(22)24-12-14-10-19(21)25-18-11-15(23-2)8-9-17(14)18/h3-11,13H,12H2,1-2H3/t13-/m0/s1.
What are the key properties of (7-methoxy-2-oxochromen-4-yl)methyl (2S)-2-phenylsulfanylpropanoate?
(7-methoxy-2-oxochromen-4-yl)methyl (2S)-2-phenylsulfanylpropanoate has a molecular weight of 370.43 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methoxy-2-oxochromen-4-yl)methyl (2S)-2-phenylsulfanylpropanoate is sourced from PubChem (CID 7806445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).