(Z)-4-methyl-3-[(4-thiophen-2-ylphenyl)methyl]pent-2-enoic acid

C17H18O2S — CID 82544156

IUPAC(Z)-4-methyl-3-[(4-thiophen-2-ylphenyl)methyl]pent-2-enoic acid
SMILESCC(C)/C(=C\C(=O)O)Cc1ccc(-c2cccs2)cc1
InChIInChI=1S/C17H18O2S/c1-12(2)15(11-17(18)19)10-13-5-7-14(8-6-13)16-4-3-9-20-16/h3-9,11-12H,10H2,1-2H3,(H,18,19)/b15-11-
InChIKeyRDIQPKRPFIAEMK-PTNGSMBKSA-N
MW286.40 g/mol
LogP4.62
Rot. Bonds5

About (Z)-4-methyl-3-[(4-thiophen-2-ylphenyl)methyl]pent-2-enoic acid

(Z)-4-methyl-3-[(4-thiophen-2-ylphenyl)methyl]pent-2-enoic acid (PubChem CID 82544156) has the molecular formula C17H18O2S and a molecular weight of 286.40 g/mol. Its IUPAC name is (Z)-4-methyl-3-[(4-thiophen-2-ylphenyl)methyl]pent-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-methyl-3-[(4-thiophen-2-ylphenyl)methyl]pent-2-enoic acid
PubChem CID82544156
Molecular FormulaC17H18O2S
Molecular Weight286.40 g/mol
Exact Mass286.10
IUPAC Name(Z)-4-methyl-3-[(4-thiophen-2-ylphenyl)methyl]pent-2-enoic acid
SMILESCC(C)/C(=C\C(=O)O)Cc1ccc(-c2cccs2)cc1
InChIInChI=1S/C17H18O2S/c1-12(2)15(11-17(18)19)10-13-5-7-14(8-6-13)16-4-3-9-20-16/h3-9,11-12H,10H2,1-2H3,(H,18,19)/b15-11-
InChIKeyRDIQPKRPFIAEMK-PTNGSMBKSA-N
XLogP4.62
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-methyl-3-[(4-propan-2-ylphenyl)methyl]pent-2-enoic acid
CID 82086217
2-(4-thiophen-2-ylphenyl)acetaldehyde
CID 87498538
3,4-dihydroxy-2,5-bis[(4-thiophen-2-ylphenyl)methoxy]hexanediamide
CID 141004447
4-(4-thiophen-2-ylphenyl)benzoic acid
CID 53472759
(4-thiophen-2-ylphenyl) acetate
CID 18387761
ethyl 2-amino-3-(4-thiophen-2-ylphenyl)propanoate;hydrochloride
CID 174360592
2-[4-(chloromethyl)phenyl]thiophene
CID 21186166
2-chloro-N-[(4-thiophen-2-ylphenyl)methyl]acetamide
CID 146105331
2-[(S)-(4-thiophen-2-ylphenyl)methylsulfinyl]acetamide
CID 129411324
4-thiophen-2-ylbenzoyl chloride
CID 158319353
2-(4-propan-2-yloxyphenyl)thiophene
CID 18387785
N-benzyl-4-thiophen-2-ylbenzamide
CID 3677900

Frequently Asked Questions

What is the IUPAC name of (Z)-4-methyl-3-[(4-thiophen-2-ylphenyl)methyl]pent-2-enoic acid?
The IUPAC name of (Z)-4-methyl-3-[(4-thiophen-2-ylphenyl)methyl]pent-2-enoic acid (CID 82544156) is (Z)-4-methyl-3-[(4-thiophen-2-ylphenyl)methyl]pent-2-enoic acid.
What is the SMILES notation for (Z)-4-methyl-3-[(4-thiophen-2-ylphenyl)methyl]pent-2-enoic acid?
The canonical SMILES for (Z)-4-methyl-3-[(4-thiophen-2-ylphenyl)methyl]pent-2-enoic acid is CC(C)/C(=C\C(=O)O)Cc1ccc(-c2cccs2)cc1.
What is the InChIKey of (Z)-4-methyl-3-[(4-thiophen-2-ylphenyl)methyl]pent-2-enoic acid?
The InChIKey is RDIQPKRPFIAEMK-PTNGSMBKSA-N. The full InChI is InChI=1S/C17H18O2S/c1-12(2)15(11-17(18)19)10-13-5-7-14(8-6-13)16-4-3-9-20-16/h3-9,11-12H,10H2,1-2H3,(H,18,19)/b15-11-.
What are the key properties of (Z)-4-methyl-3-[(4-thiophen-2-ylphenyl)methyl]pent-2-enoic acid?
(Z)-4-methyl-3-[(4-thiophen-2-ylphenyl)methyl]pent-2-enoic acid has a molecular weight of 286.40 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-methyl-3-[(4-thiophen-2-ylphenyl)methyl]pent-2-enoic acid is sourced from PubChem (CID 82544156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).