(E)-3-[4-methoxy-3-[(2-methylfuran-3-yl)sulfanylmethyl]phenyl]prop-2-enoic acid

C16H16O4S — CID 107781559

IUPAC(E)-3-[4-methoxy-3-[(2-methylfuran-3-yl)sulfanylmethyl]phenyl]prop-2-enoic acid
SMILESCOc1ccc(/C=C/C(=O)O)cc1CSc1ccoc1C
InChIInChI=1S/C16H16O4S/c1-11-15(7-8-20-11)21-10-13-9-12(4-6-16(17)18)3-5-14(13)19-2/h3-9H,10H2,1-2H3,(H,17,18)/b6-4+
InChIKeySCIOIVKYBPMSMI-GQCTYLIASA-N
MW304.37 g/mol
LogP3.99
Rot. Bonds6

About (E)-3-[4-methoxy-3-[(2-methylfuran-3-yl)sulfanylmethyl]phenyl]prop-2-enoic acid

(E)-3-[4-methoxy-3-[(2-methylfuran-3-yl)sulfanylmethyl]phenyl]prop-2-enoic acid (PubChem CID 107781559) has the molecular formula C16H16O4S and a molecular weight of 304.37 g/mol. Its IUPAC name is (E)-3-[4-methoxy-3-[(2-methylfuran-3-yl)sulfanylmethyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-methoxy-3-[(2-methylfuran-3-yl)sulfanylmethyl]phenyl]prop-2-enoic acid
PubChem CID107781559
Molecular FormulaC16H16O4S
Molecular Weight304.37 g/mol
Exact Mass304.08
IUPAC Name(E)-3-[4-methoxy-3-[(2-methylfuran-3-yl)sulfanylmethyl]phenyl]prop-2-enoic acid
SMILESCOc1ccc(/C=C/C(=O)O)cc1CSc1ccoc1C
InChIInChI=1S/C16H16O4S/c1-11-15(7-8-20-11)21-10-13-9-12(4-6-16(17)18)3-5-14(13)19-2/h3-9H,10H2,1-2H3,(H,17,18)/b6-4+
InChIKeySCIOIVKYBPMSMI-GQCTYLIASA-N
XLogP3.99
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5-Acetyl-2-methoxyphenyl)methyl 4-oxo-4-thiophen-2-ylbutanoate
CID 2401449
2-[[2-methoxy-5-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]phenyl]methylsulfanyl]acetic acid
CID 24677423
4-[3E-(2-Methoxy-5-thiophen-2-yl-phenyl)-acryloyl]-benzoic acid
CID 10150282
2-[[2-methoxy-5-[(E)-3-thiophen-3-ylprop-2-enoyl]phenyl]methylsulfanyl]acetic acid
CID 7598201
4-[5-(4-Methyl-2-thienyl)-5-oxo-pentoxy]benzoic acid
CID 3007754
4-[5-(3-Methyl-2-thienyl)-5-oxo-pentoxy]benzoic acid
CID 3007755
2-[[2,6-dimethyl-4-[(E)-3-(4-methylsulfanylphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]prop-2-enoic acid
CID 156783241
5-[2,6-dimethyl-4-[(E)-3-(4-methylsulfanylphenyl)-3-oxoprop-1-enyl]phenoxy]pentanoic acid
CID 156783242
2-[2-Prop-2-enoxy-5-(thiophene-2-carbonyl)phenyl]propanoic acid
CID 13897708
3-[3-(2-Carboxyethyl)-4-(4-thiophen-2-ylbutoxy)benzoyl]benzoic acid
CID 44328114
2-{[(Furan-2-yl)methyl]sulfanyl}benzoic acid
CID 8893269
2-(4-(((Furan-2-yl)methyl)sulfanyl)phenyl)acetic acid
CID 64928956

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-methoxy-3-[(2-methylfuran-3-yl)sulfanylmethyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-methoxy-3-[(2-methylfuran-3-yl)sulfanylmethyl]phenyl]prop-2-enoic acid (CID 107781559) is (E)-3-[4-methoxy-3-[(2-methylfuran-3-yl)sulfanylmethyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-methoxy-3-[(2-methylfuran-3-yl)sulfanylmethyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-methoxy-3-[(2-methylfuran-3-yl)sulfanylmethyl]phenyl]prop-2-enoic acid is COc1ccc(/C=C/C(=O)O)cc1CSc1ccoc1C.
What is the InChIKey of (E)-3-[4-methoxy-3-[(2-methylfuran-3-yl)sulfanylmethyl]phenyl]prop-2-enoic acid?
The InChIKey is SCIOIVKYBPMSMI-GQCTYLIASA-N. The full InChI is InChI=1S/C16H16O4S/c1-11-15(7-8-20-11)21-10-13-9-12(4-6-16(17)18)3-5-14(13)19-2/h3-9H,10H2,1-2H3,(H,17,18)/b6-4+.
What are the key properties of (E)-3-[4-methoxy-3-[(2-methylfuran-3-yl)sulfanylmethyl]phenyl]prop-2-enoic acid?
(E)-3-[4-methoxy-3-[(2-methylfuran-3-yl)sulfanylmethyl]phenyl]prop-2-enoic acid has a molecular weight of 304.37 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-methoxy-3-[(2-methylfuran-3-yl)sulfanylmethyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 107781559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).