ethyl 2-[6-(1,2-dihydroxyethyl)-1-benzothiophen-3-yl]acetate

C14H16O4S — CID 131734527

IUPACethyl 2-[6-(1,2-dihydroxyethyl)-1-benzothiophen-3-yl]acetate
SMILESCCOC(=O)Cc1csc2cc(C(O)CO)ccc12
InChIInChI=1S/C14H16O4S/c1-2-18-14(17)6-10-8-19-13-5-9(12(16)7-15)3-4-11(10)13/h3-5,8,12,15-16H,2,6-7H2,1H3
InChIKeyPCIAKWRITWTFKM-UHFFFAOYSA-N
MW280.35 g/mol
LogP2.03
Rot. Bonds5

About ethyl 2-[6-(1,2-dihydroxyethyl)-1-benzothiophen-3-yl]acetate

ethyl 2-[6-(1,2-dihydroxyethyl)-1-benzothiophen-3-yl]acetate (PubChem CID 131734527) has the molecular formula C14H16O4S and a molecular weight of 280.35 g/mol. Its IUPAC name is ethyl 2-[6-(1,2-dihydroxyethyl)-1-benzothiophen-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-(1,2-dihydroxyethyl)-1-benzothiophen-3-yl]acetate
PubChem CID131734527
Molecular FormulaC14H16O4S
Molecular Weight280.35 g/mol
Exact Mass280.08
IUPAC Nameethyl 2-[6-(1,2-dihydroxyethyl)-1-benzothiophen-3-yl]acetate
SMILESCCOC(=O)Cc1csc2cc(C(O)CO)ccc12
InChIInChI=1S/C14H16O4S/c1-2-18-14(17)6-10-8-19-13-5-9(12(16)7-15)3-4-11(10)13/h3-5,8,12,15-16H,2,6-7H2,1H3
InChIKeyPCIAKWRITWTFKM-UHFFFAOYSA-N
XLogP2.03
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-(1,2-dihydroxyethyl)-1-benzothiophen-3-yl]acetate?
The IUPAC name of ethyl 2-[6-(1,2-dihydroxyethyl)-1-benzothiophen-3-yl]acetate (CID 131734527) is ethyl 2-[6-(1,2-dihydroxyethyl)-1-benzothiophen-3-yl]acetate.
What is the SMILES notation for ethyl 2-[6-(1,2-dihydroxyethyl)-1-benzothiophen-3-yl]acetate?
The canonical SMILES for ethyl 2-[6-(1,2-dihydroxyethyl)-1-benzothiophen-3-yl]acetate is CCOC(=O)Cc1csc2cc(C(O)CO)ccc12.
What is the InChIKey of ethyl 2-[6-(1,2-dihydroxyethyl)-1-benzothiophen-3-yl]acetate?
The InChIKey is PCIAKWRITWTFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4S/c1-2-18-14(17)6-10-8-19-13-5-9(12(16)7-15)3-4-11(10)13/h3-5,8,12,15-16H,2,6-7H2,1H3.
What are the key properties of ethyl 2-[6-(1,2-dihydroxyethyl)-1-benzothiophen-3-yl]acetate?
ethyl 2-[6-(1,2-dihydroxyethyl)-1-benzothiophen-3-yl]acetate has a molecular weight of 280.35 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-(1,2-dihydroxyethyl)-1-benzothiophen-3-yl]acetate is sourced from PubChem (CID 131734527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).