(Z)-3-[3-[(2-chloro-4-methylphenyl)methyl]-2-benzothiophen-1-yl]prop-2-enoic acid

C19H15ClO2S — CID 58796795

IUPAC(Z)-3-[3-[(2-chloro-4-methylphenyl)methyl]-2-benzothiophen-1-yl]prop-2-enoic acid
SMILESCc1ccc(Cc2sc(/C=C\C(=O)O)c3ccccc23)c(Cl)c1
InChIInChI=1S/C19H15ClO2S/c1-12-6-7-13(16(20)10-12)11-18-15-5-3-2-4-14(15)17(23-18)8-9-19(21)22/h2-10H,11H2,1H3,(H,21,22)/b9-8-
InChIKeySKHIDPNPCXSDNS-HJWRWDBZSA-N
MW342.85 g/mol
LogP5.55
Rot. Bonds4

About (Z)-3-[3-[(2-chloro-4-methylphenyl)methyl]-2-benzothiophen-1-yl]prop-2-enoic acid

(Z)-3-[3-[(2-chloro-4-methylphenyl)methyl]-2-benzothiophen-1-yl]prop-2-enoic acid (PubChem CID 58796795) has the molecular formula C19H15ClO2S and a molecular weight of 342.85 g/mol. Its IUPAC name is (Z)-3-[3-[(2-chloro-4-methylphenyl)methyl]-2-benzothiophen-1-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[3-[(2-chloro-4-methylphenyl)methyl]-2-benzothiophen-1-yl]prop-2-enoic acid
PubChem CID58796795
Molecular FormulaC19H15ClO2S
Molecular Weight342.85 g/mol
Exact Mass342.05
IUPAC Name(Z)-3-[3-[(2-chloro-4-methylphenyl)methyl]-2-benzothiophen-1-yl]prop-2-enoic acid
SMILESCc1ccc(Cc2sc(/C=C\C(=O)O)c3ccccc23)c(Cl)c1
InChIInChI=1S/C19H15ClO2S/c1-12-6-7-13(16(20)10-12)11-18-15-5-3-2-4-14(15)17(23-18)8-9-19(21)22/h2-10H,11H2,1H3,(H,21,22)/b9-8-
InChIKeySKHIDPNPCXSDNS-HJWRWDBZSA-N
XLogP5.55
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.85
LogP ≤ 55.55
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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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-[(2-chloro-4-methylphenyl)methyl]-2-benzothiophen-1-yl]prop-2-enoic acid?
The IUPAC name of (Z)-3-[3-[(2-chloro-4-methylphenyl)methyl]-2-benzothiophen-1-yl]prop-2-enoic acid (CID 58796795) is (Z)-3-[3-[(2-chloro-4-methylphenyl)methyl]-2-benzothiophen-1-yl]prop-2-enoic acid.
What is the SMILES notation for (Z)-3-[3-[(2-chloro-4-methylphenyl)methyl]-2-benzothiophen-1-yl]prop-2-enoic acid?
The canonical SMILES for (Z)-3-[3-[(2-chloro-4-methylphenyl)methyl]-2-benzothiophen-1-yl]prop-2-enoic acid is Cc1ccc(Cc2sc(/C=C\C(=O)O)c3ccccc23)c(Cl)c1.
What is the InChIKey of (Z)-3-[3-[(2-chloro-4-methylphenyl)methyl]-2-benzothiophen-1-yl]prop-2-enoic acid?
The InChIKey is SKHIDPNPCXSDNS-HJWRWDBZSA-N. The full InChI is InChI=1S/C19H15ClO2S/c1-12-6-7-13(16(20)10-12)11-18-15-5-3-2-4-14(15)17(23-18)8-9-19(21)22/h2-10H,11H2,1H3,(H,21,22)/b9-8-.
What are the key properties of (Z)-3-[3-[(2-chloro-4-methylphenyl)methyl]-2-benzothiophen-1-yl]prop-2-enoic acid?
(Z)-3-[3-[(2-chloro-4-methylphenyl)methyl]-2-benzothiophen-1-yl]prop-2-enoic acid has a molecular weight of 342.85 g/mol, XLogP of 5.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-[(2-chloro-4-methylphenyl)methyl]-2-benzothiophen-1-yl]prop-2-enoic acid is sourced from PubChem (CID 58796795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).