2-[2-[5-(5-methyl-1-benzothiophen-2-yl)thiophen-2-yl]-1,1-dioxothian-2-yl]acetic acid

C20H20O4S3 — CID 10202327

IUPAC2-[2-[5-(5-methyl-1-benzothiophen-2-yl)thiophen-2-yl]-1,1-dioxothian-2-yl]acetic acid
SMILESCc1ccc2sc(-c3ccc(C4(CC(=O)O)CCCCS4(=O)=O)s3)cc2c1
InChIInChI=1S/C20H20O4S3/c1-13-4-5-15-14(10-13)11-17(25-15)16-6-7-18(26-16)20(12-19(21)22)8-2-3-9-27(20,23)24/h4-7,10-11H,2-3,8-9,12H2,1H3,(H,21,22)
InChIKeyWXZZLLZHMUXFKY-UHFFFAOYSA-N
MW420.58 g/mol
LogP5.21
Rot. Bonds4

About 2-[2-[5-(5-methyl-1-benzothiophen-2-yl)thiophen-2-yl]-1,1-dioxothian-2-yl]acetic acid

2-[2-[5-(5-methyl-1-benzothiophen-2-yl)thiophen-2-yl]-1,1-dioxothian-2-yl]acetic acid (PubChem CID 10202327) has the molecular formula C20H20O4S3 and a molecular weight of 420.58 g/mol. Its IUPAC name is 2-[2-[5-(5-methyl-1-benzothiophen-2-yl)thiophen-2-yl]-1,1-dioxothian-2-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[5-(5-methyl-1-benzothiophen-2-yl)thiophen-2-yl]-1,1-dioxothian-2-yl]acetic acid
PubChem CID10202327
Molecular FormulaC20H20O4S3
Molecular Weight420.58 g/mol
Exact Mass420.05
IUPAC Name2-[2-[5-(5-methyl-1-benzothiophen-2-yl)thiophen-2-yl]-1,1-dioxothian-2-yl]acetic acid
SMILESCc1ccc2sc(-c3ccc(C4(CC(=O)O)CCCCS4(=O)=O)s3)cc2c1
InChIInChI=1S/C20H20O4S3/c1-13-4-5-15-14(10-13)11-17(25-15)16-6-7-18(26-16)20(12-19(21)22)8-2-3-9-27(20,23)24/h4-7,10-11H,2-3,8-9,12H2,1H3,(H,21,22)
InChIKeyWXZZLLZHMUXFKY-UHFFFAOYSA-N
XLogP5.21
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.58
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-(5-methyl-1-benzothiophen-2-yl)thiophen-2-yl]-1,1-dioxothian-2-yl]acetic acid?
The IUPAC name of 2-[2-[5-(5-methyl-1-benzothiophen-2-yl)thiophen-2-yl]-1,1-dioxothian-2-yl]acetic acid (CID 10202327) is 2-[2-[5-(5-methyl-1-benzothiophen-2-yl)thiophen-2-yl]-1,1-dioxothian-2-yl]acetic acid.
What is the SMILES notation for 2-[2-[5-(5-methyl-1-benzothiophen-2-yl)thiophen-2-yl]-1,1-dioxothian-2-yl]acetic acid?
The canonical SMILES for 2-[2-[5-(5-methyl-1-benzothiophen-2-yl)thiophen-2-yl]-1,1-dioxothian-2-yl]acetic acid is Cc1ccc2sc(-c3ccc(C4(CC(=O)O)CCCCS4(=O)=O)s3)cc2c1.
What is the InChIKey of 2-[2-[5-(5-methyl-1-benzothiophen-2-yl)thiophen-2-yl]-1,1-dioxothian-2-yl]acetic acid?
The InChIKey is WXZZLLZHMUXFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O4S3/c1-13-4-5-15-14(10-13)11-17(25-15)16-6-7-18(26-16)20(12-19(21)22)8-2-3-9-27(20,23)24/h4-7,10-11H,2-3,8-9,12H2,1H3,(H,21,22).
What are the key properties of 2-[2-[5-(5-methyl-1-benzothiophen-2-yl)thiophen-2-yl]-1,1-dioxothian-2-yl]acetic acid?
2-[2-[5-(5-methyl-1-benzothiophen-2-yl)thiophen-2-yl]-1,1-dioxothian-2-yl]acetic acid has a molecular weight of 420.58 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-(5-methyl-1-benzothiophen-2-yl)thiophen-2-yl]-1,1-dioxothian-2-yl]acetic acid is sourced from PubChem (CID 10202327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).