(E)-3-[3-[2-[2-(carboxymethyl)-5-methylthiophen-3-yl]ethyl]-4-methylphenyl]prop-2-enoic acid

C19H20O4S — CID 167054585

IUPAC(E)-3-[3-[2-[2-(carboxymethyl)-5-methylthiophen-3-yl]ethyl]-4-methylphenyl]prop-2-enoic acid
SMILESCc1cc(CCc2cc(/C=C/C(=O)O)ccc2C)c(CC(=O)O)s1
InChIInChI=1S/C19H20O4S/c1-12-3-4-14(5-8-18(20)21)10-15(12)6-7-16-9-13(2)24-17(16)11-19(22)23/h3-5,8-10H,6-7,11H2,1-2H3,(H,20,21)(H,22,23)/b8-5+
InChIKeyYKPWSQYBXMUBCD-VMPITWQZSA-N
MW344.43 g/mol
LogP3.88
Rot. Bonds7

About (E)-3-[3-[2-[2-(carboxymethyl)-5-methylthiophen-3-yl]ethyl]-4-methylphenyl]prop-2-enoic acid

(E)-3-[3-[2-[2-(carboxymethyl)-5-methylthiophen-3-yl]ethyl]-4-methylphenyl]prop-2-enoic acid (PubChem CID 167054585) has the molecular formula C19H20O4S and a molecular weight of 344.43 g/mol. Its IUPAC name is (E)-3-[3-[2-[2-(carboxymethyl)-5-methylthiophen-3-yl]ethyl]-4-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[2-[2-(carboxymethyl)-5-methylthiophen-3-yl]ethyl]-4-methylphenyl]prop-2-enoic acid
PubChem CID167054585
Molecular FormulaC19H20O4S
Molecular Weight344.43 g/mol
Exact Mass344.11
IUPAC Name(E)-3-[3-[2-[2-(carboxymethyl)-5-methylthiophen-3-yl]ethyl]-4-methylphenyl]prop-2-enoic acid
SMILESCc1cc(CCc2cc(/C=C/C(=O)O)ccc2C)c(CC(=O)O)s1
InChIInChI=1S/C19H20O4S/c1-12-3-4-14(5-8-18(20)21)10-15(12)6-7-16-9-13(2)24-17(16)11-19(22)23/h3-5,8-10H,6-7,11H2,1-2H3,(H,20,21)(H,22,23)/b8-5+
InChIKeyYKPWSQYBXMUBCD-VMPITWQZSA-N
XLogP3.88
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-methyl-3-(3-oxopropyl)phenyl]prop-2-enoic acid
CID 134628484
(E)-3-(4-hydroxy-3-propylphenyl)prop-2-enoic acid
CID 174480631
3-(4-bromo-3-methylphenyl)prop-2-enoic acid
CID 69114236
3-[4-hydroxy-3-(3-methylbut-3-enyl)phenyl]prop-2-enoic acid
CID 141464813
(E)-3-(4-chloro-3-methylphenyl)prop-2-enoic acid
CID 21190486
3-[4-methyl-3-[methyl(pentyl)carbamoyl]phenyl]prop-2-enoic acid
CID 77064761
3-[3-[2-hydroxypropyl(methyl)carbamoyl]-4-methylphenyl]prop-2-enoic acid
CID 77064845
3-(3-methoxycarbonyl-4-methylphenyl)prop-2-enoic acid
CID 169460774
(E)-3-(3-methyl-4-sulfamoylphenyl)prop-2-enoic acid
CID 43137804
(E)-3-[3-(3-chloropropanoyl)-4-methylphenyl]prop-2-enoic acid
CID 134621890
(E)-3-[4-(2-methylprop-1-enyl)phenyl]prop-2-enoic acid
CID 19814193
(E)-3-(4-methylphenyl)prop-2-enoic acid
CID 731767

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[2-[2-(carboxymethyl)-5-methylthiophen-3-yl]ethyl]-4-methylphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[2-[2-(carboxymethyl)-5-methylthiophen-3-yl]ethyl]-4-methylphenyl]prop-2-enoic acid (CID 167054585) is (E)-3-[3-[2-[2-(carboxymethyl)-5-methylthiophen-3-yl]ethyl]-4-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[2-[2-(carboxymethyl)-5-methylthiophen-3-yl]ethyl]-4-methylphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[2-[2-(carboxymethyl)-5-methylthiophen-3-yl]ethyl]-4-methylphenyl]prop-2-enoic acid is Cc1cc(CCc2cc(/C=C/C(=O)O)ccc2C)c(CC(=O)O)s1.
What is the InChIKey of (E)-3-[3-[2-[2-(carboxymethyl)-5-methylthiophen-3-yl]ethyl]-4-methylphenyl]prop-2-enoic acid?
The InChIKey is YKPWSQYBXMUBCD-VMPITWQZSA-N. The full InChI is InChI=1S/C19H20O4S/c1-12-3-4-14(5-8-18(20)21)10-15(12)6-7-16-9-13(2)24-17(16)11-19(22)23/h3-5,8-10H,6-7,11H2,1-2H3,(H,20,21)(H,22,23)/b8-5+.
What are the key properties of (E)-3-[3-[2-[2-(carboxymethyl)-5-methylthiophen-3-yl]ethyl]-4-methylphenyl]prop-2-enoic acid?
(E)-3-[3-[2-[2-(carboxymethyl)-5-methylthiophen-3-yl]ethyl]-4-methylphenyl]prop-2-enoic acid has a molecular weight of 344.43 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[2-[2-(carboxymethyl)-5-methylthiophen-3-yl]ethyl]-4-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 167054585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).