(Z)-3-hydroxy-1-(4-methoxy-1-benzothiophen-5-yl)-3-phenylprop-2-en-1-one

C18H14O3S — CID 5274466

IUPAC(Z)-3-hydroxy-1-(4-methoxy-1-benzothiophen-5-yl)-3-phenylprop-2-en-1-one
SMILESCOc1c(C(=O)/C=C(\O)c2ccccc2)ccc2sccc12
InChIInChI=1S/C18H14O3S/c1-21-18-13(7-8-17-14(18)9-10-22-17)16(20)11-15(19)12-5-3-2-4-6-12/h2-11,19H,1H3/b15-11-
InChIKeyMOFLQDSFYREAPF-PTNGSMBKSA-N
MW310.37 g/mol
LogP4.69
Rot. Bonds4

About (Z)-3-hydroxy-1-(4-methoxy-1-benzothiophen-5-yl)-3-phenylprop-2-en-1-one

(Z)-3-hydroxy-1-(4-methoxy-1-benzothiophen-5-yl)-3-phenylprop-2-en-1-one (PubChem CID 5274466) has the molecular formula C18H14O3S and a molecular weight of 310.37 g/mol. Its IUPAC name is (Z)-3-hydroxy-1-(4-methoxy-1-benzothiophen-5-yl)-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-hydroxy-1-(4-methoxy-1-benzothiophen-5-yl)-3-phenylprop-2-en-1-one
PubChem CID5274466
Molecular FormulaC18H14O3S
Molecular Weight310.37 g/mol
Exact Mass310.07
IUPAC Name(Z)-3-hydroxy-1-(4-methoxy-1-benzothiophen-5-yl)-3-phenylprop-2-en-1-one
SMILESCOc1c(C(=O)/C=C(\O)c2ccccc2)ccc2sccc12
InChIInChI=1S/C18H14O3S/c1-21-18-13(7-8-17-14(18)9-10-22-17)16(20)11-15(19)12-5-3-2-4-6-12/h2-11,19H,1H3/b15-11-
InChIKeyMOFLQDSFYREAPF-PTNGSMBKSA-N
XLogP4.69
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-hydroxy-1-(4-methoxy-1-benzothiophen-5-yl)-3-phenylprop-2-en-1-one?
The IUPAC name of (Z)-3-hydroxy-1-(4-methoxy-1-benzothiophen-5-yl)-3-phenylprop-2-en-1-one (CID 5274466) is (Z)-3-hydroxy-1-(4-methoxy-1-benzothiophen-5-yl)-3-phenylprop-2-en-1-one.
What is the SMILES notation for (Z)-3-hydroxy-1-(4-methoxy-1-benzothiophen-5-yl)-3-phenylprop-2-en-1-one?
The canonical SMILES for (Z)-3-hydroxy-1-(4-methoxy-1-benzothiophen-5-yl)-3-phenylprop-2-en-1-one is COc1c(C(=O)/C=C(\O)c2ccccc2)ccc2sccc12.
What is the InChIKey of (Z)-3-hydroxy-1-(4-methoxy-1-benzothiophen-5-yl)-3-phenylprop-2-en-1-one?
The InChIKey is MOFLQDSFYREAPF-PTNGSMBKSA-N. The full InChI is InChI=1S/C18H14O3S/c1-21-18-13(7-8-17-14(18)9-10-22-17)16(20)11-15(19)12-5-3-2-4-6-12/h2-11,19H,1H3/b15-11-.
What are the key properties of (Z)-3-hydroxy-1-(4-methoxy-1-benzothiophen-5-yl)-3-phenylprop-2-en-1-one?
(Z)-3-hydroxy-1-(4-methoxy-1-benzothiophen-5-yl)-3-phenylprop-2-en-1-one has a molecular weight of 310.37 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-hydroxy-1-(4-methoxy-1-benzothiophen-5-yl)-3-phenylprop-2-en-1-one is sourced from PubChem (CID 5274466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).