S-(4-methylphenyl) (E)-3-(7-methoxy-4-oxochromen-3-yl)prop-2-enethioate

C20H16O4S — CID 71656227

IUPACS-(4-methylphenyl) (E)-3-(7-methoxy-4-oxochromen-3-yl)prop-2-enethioate
SMILESCOc1ccc2c(=O)c(/C=C/C(=O)Sc3ccc(C)cc3)coc2c1
InChIInChI=1S/C20H16O4S/c1-13-3-7-16(8-4-13)25-19(21)10-5-14-12-24-18-11-15(23-2)6-9-17(18)20(14)22/h3-12H,1-2H3/b10-5+
InChIKeyPCTOLJHQWMDENE-BJMVGYQFSA-N
MW352.41 g/mol
LogP4.44
Rot. Bonds4

About S-(4-methylphenyl) (E)-3-(7-methoxy-4-oxochromen-3-yl)prop-2-enethioate

S-(4-methylphenyl) (E)-3-(7-methoxy-4-oxochromen-3-yl)prop-2-enethioate (PubChem CID 71656227) has the molecular formula C20H16O4S and a molecular weight of 352.41 g/mol. Its IUPAC name is S-(4-methylphenyl) (E)-3-(7-methoxy-4-oxochromen-3-yl)prop-2-enethioate.

Molecular Properties

Compound NameS-(4-methylphenyl) (E)-3-(7-methoxy-4-oxochromen-3-yl)prop-2-enethioate
PubChem CID71656227
Molecular FormulaC20H16O4S
Molecular Weight352.41 g/mol
Exact Mass352.08
IUPAC NameS-(4-methylphenyl) (E)-3-(7-methoxy-4-oxochromen-3-yl)prop-2-enethioate
SMILESCOc1ccc2c(=O)c(/C=C/C(=O)Sc3ccc(C)cc3)coc2c1
InChIInChI=1S/C20H16O4S/c1-13-3-7-16(8-4-13)25-19(21)10-5-14-12-24-18-11-15(23-2)6-9-17(18)20(14)22/h3-12H,1-2H3/b10-5+
InChIKeyPCTOLJHQWMDENE-BJMVGYQFSA-N
XLogP4.44
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(7-methoxy-4-oxochromen-3-yl)prop-2-enoate
CID 6953675
(E)-3-(7-methoxy-4-oxochromen-3-yl)prop-2-enenitrile
CID 71657405
3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-6-methylchromen-4-one
CID 2900899
S-(4-methylphenyl) (E)-3-(4-methoxyphenyl)prop-2-enethioate
CID 797266
methyl N-[(E)-(7-methoxy-4-oxochromen-3-yl)methylideneamino]carbamate
CID 177382504
7-methoxy-3-(4-methoxyphenyl)chromen-4-one
CID 46702269
[(7-methoxy-4-oxochromen-3-yl)methylideneamino]thiourea
CID 936348
(E)-N-(4-methoxy-2-nitrophenyl)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide
CID 108805071
3-(4-chlorophenyl)sulfanyl-7-methoxychromen-4-one
CID 154715181
N-(7-methoxy-4-oxochromen-3-yl)-2-oxoacetamide
CID 88798490
tert-butyl 6-methoxy-1-benzofuran-3-carboxylate
CID 102421543
3-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-6-methoxychromen-4-one
CID 164624979

Frequently Asked Questions

What is the IUPAC name of S-(4-methylphenyl) (E)-3-(7-methoxy-4-oxochromen-3-yl)prop-2-enethioate?
The IUPAC name of S-(4-methylphenyl) (E)-3-(7-methoxy-4-oxochromen-3-yl)prop-2-enethioate (CID 71656227) is S-(4-methylphenyl) (E)-3-(7-methoxy-4-oxochromen-3-yl)prop-2-enethioate.
What is the SMILES notation for S-(4-methylphenyl) (E)-3-(7-methoxy-4-oxochromen-3-yl)prop-2-enethioate?
The canonical SMILES for S-(4-methylphenyl) (E)-3-(7-methoxy-4-oxochromen-3-yl)prop-2-enethioate is COc1ccc2c(=O)c(/C=C/C(=O)Sc3ccc(C)cc3)coc2c1.
What is the InChIKey of S-(4-methylphenyl) (E)-3-(7-methoxy-4-oxochromen-3-yl)prop-2-enethioate?
The InChIKey is PCTOLJHQWMDENE-BJMVGYQFSA-N. The full InChI is InChI=1S/C20H16O4S/c1-13-3-7-16(8-4-13)25-19(21)10-5-14-12-24-18-11-15(23-2)6-9-17(18)20(14)22/h3-12H,1-2H3/b10-5+.
What are the key properties of S-(4-methylphenyl) (E)-3-(7-methoxy-4-oxochromen-3-yl)prop-2-enethioate?
S-(4-methylphenyl) (E)-3-(7-methoxy-4-oxochromen-3-yl)prop-2-enethioate has a molecular weight of 352.41 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-methylphenyl) (E)-3-(7-methoxy-4-oxochromen-3-yl)prop-2-enethioate is sourced from PubChem (CID 71656227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).