ethyl (E,2S,3R)-5-(1-benzothiophen-3-yl)-2,3-dihydroxypent-4-enoate

C15H16O4S — CID 176649625

IUPACethyl (E,2S,3R)-5-(1-benzothiophen-3-yl)-2,3-dihydroxypent-4-enoate
SMILESCCOC(=O)[C@@H](O)[C@H](O)/C=C/c1csc2ccccc12
InChIInChI=1S/C15H16O4S/c1-2-19-15(18)14(17)12(16)8-7-10-9-20-13-6-4-3-5-11(10)13/h3-9,12,14,16-17H,2H2,1H3/b8-7+/t12-,14+/m1/s1
InChIKeyKHJAQRMZKLAUPI-KHAURHHGSA-N
MW292.36 g/mol
LogP2.20
Rot. Bonds5

About ethyl (E,2S,3R)-5-(1-benzothiophen-3-yl)-2,3-dihydroxypent-4-enoate

ethyl (E,2S,3R)-5-(1-benzothiophen-3-yl)-2,3-dihydroxypent-4-enoate (PubChem CID 176649625) has the molecular formula C15H16O4S and a molecular weight of 292.36 g/mol. Its IUPAC name is ethyl (E,2S,3R)-5-(1-benzothiophen-3-yl)-2,3-dihydroxypent-4-enoate.

Molecular Properties

Compound Nameethyl (E,2S,3R)-5-(1-benzothiophen-3-yl)-2,3-dihydroxypent-4-enoate
PubChem CID176649625
Molecular FormulaC15H16O4S
Molecular Weight292.36 g/mol
Exact Mass292.08
IUPAC Nameethyl (E,2S,3R)-5-(1-benzothiophen-3-yl)-2,3-dihydroxypent-4-enoate
SMILESCCOC(=O)[C@@H](O)[C@H](O)/C=C/c1csc2ccccc12
InChIInChI=1S/C15H16O4S/c1-2-19-15(18)14(17)12(16)8-7-10-9-20-13-6-4-3-5-11(10)13/h3-9,12,14,16-17H,2H2,1H3/b8-7+/t12-,14+/m1/s1
InChIKeyKHJAQRMZKLAUPI-KHAURHHGSA-N
XLogP2.20
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl (E,2S,3R)-5-(1-benzothiophen-3-yl)-2,3-dihydroxypent-4-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (E,2S,3R)-5-(1-benzothiophen-3-yl)-2,3-dihydroxypent-4-enoate?
The IUPAC name of ethyl (E,2S,3R)-5-(1-benzothiophen-3-yl)-2,3-dihydroxypent-4-enoate (CID 176649625) is ethyl (E,2S,3R)-5-(1-benzothiophen-3-yl)-2,3-dihydroxypent-4-enoate.
What is the SMILES notation for ethyl (E,2S,3R)-5-(1-benzothiophen-3-yl)-2,3-dihydroxypent-4-enoate?
The canonical SMILES for ethyl (E,2S,3R)-5-(1-benzothiophen-3-yl)-2,3-dihydroxypent-4-enoate is CCOC(=O)[C@@H](O)[C@H](O)/C=C/c1csc2ccccc12.
What is the InChIKey of ethyl (E,2S,3R)-5-(1-benzothiophen-3-yl)-2,3-dihydroxypent-4-enoate?
The InChIKey is KHJAQRMZKLAUPI-KHAURHHGSA-N. The full InChI is InChI=1S/C15H16O4S/c1-2-19-15(18)14(17)12(16)8-7-10-9-20-13-6-4-3-5-11(10)13/h3-9,12,14,16-17H,2H2,1H3/b8-7+/t12-,14+/m1/s1.
What are the key properties of ethyl (E,2S,3R)-5-(1-benzothiophen-3-yl)-2,3-dihydroxypent-4-enoate?
ethyl (E,2S,3R)-5-(1-benzothiophen-3-yl)-2,3-dihydroxypent-4-enoate has a molecular weight of 292.36 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,2S,3R)-5-(1-benzothiophen-3-yl)-2,3-dihydroxypent-4-enoate is sourced from PubChem (CID 176649625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).