2-[3-(5-methylthiophen-2-yl)-3-oxopropyl]-1,1-dioxo-1-benzothiophen-3-one

C16H14O4S2 — CID 170859442

IUPAC2-[3-(5-methylthiophen-2-yl)-3-oxopropyl]-1,1-dioxo-1-benzothiophen-3-one
SMILESCc1ccc(C(=O)CCC2C(=O)c3ccccc3S2(=O)=O)s1
InChIInChI=1S/C16H14O4S2/c1-10-6-8-13(21-10)12(17)7-9-15-16(18)11-4-2-3-5-14(11)22(15,19)20/h2-6,8,15H,7,9H2,1H3
InChIKeyLIVICVQEOAFERZ-UHFFFAOYSA-N
MW334.42 g/mol
LogP3.06
Rot. Bonds4

About 2-[3-(5-methylthiophen-2-yl)-3-oxopropyl]-1,1-dioxo-1-benzothiophen-3-one

2-[3-(5-methylthiophen-2-yl)-3-oxopropyl]-1,1-dioxo-1-benzothiophen-3-one (PubChem CID 170859442) has the molecular formula C16H14O4S2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 2-[3-(5-methylthiophen-2-yl)-3-oxopropyl]-1,1-dioxo-1-benzothiophen-3-one.

Molecular Properties

Compound Name2-[3-(5-methylthiophen-2-yl)-3-oxopropyl]-1,1-dioxo-1-benzothiophen-3-one
PubChem CID170859442
Molecular FormulaC16H14O4S2
Molecular Weight334.42 g/mol
Exact Mass334.03
IUPAC Name2-[3-(5-methylthiophen-2-yl)-3-oxopropyl]-1,1-dioxo-1-benzothiophen-3-one
SMILESCc1ccc(C(=O)CCC2C(=O)c3ccccc3S2(=O)=O)s1
InChIInChI=1S/C16H14O4S2/c1-10-6-8-13(21-10)12(17)7-9-15-16(18)11-4-2-3-5-14(11)22(15,19)20/h2-6,8,15H,7,9H2,1H3
InChIKeyLIVICVQEOAFERZ-UHFFFAOYSA-N
XLogP3.06
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-methylthiophen-2-yl)-3-oxopropyl]-1,1-dioxo-1-benzothiophen-3-one?
The IUPAC name of 2-[3-(5-methylthiophen-2-yl)-3-oxopropyl]-1,1-dioxo-1-benzothiophen-3-one (CID 170859442) is 2-[3-(5-methylthiophen-2-yl)-3-oxopropyl]-1,1-dioxo-1-benzothiophen-3-one.
What is the SMILES notation for 2-[3-(5-methylthiophen-2-yl)-3-oxopropyl]-1,1-dioxo-1-benzothiophen-3-one?
The canonical SMILES for 2-[3-(5-methylthiophen-2-yl)-3-oxopropyl]-1,1-dioxo-1-benzothiophen-3-one is Cc1ccc(C(=O)CCC2C(=O)c3ccccc3S2(=O)=O)s1.
What is the InChIKey of 2-[3-(5-methylthiophen-2-yl)-3-oxopropyl]-1,1-dioxo-1-benzothiophen-3-one?
The InChIKey is LIVICVQEOAFERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O4S2/c1-10-6-8-13(21-10)12(17)7-9-15-16(18)11-4-2-3-5-14(11)22(15,19)20/h2-6,8,15H,7,9H2,1H3.
What are the key properties of 2-[3-(5-methylthiophen-2-yl)-3-oxopropyl]-1,1-dioxo-1-benzothiophen-3-one?
2-[3-(5-methylthiophen-2-yl)-3-oxopropyl]-1,1-dioxo-1-benzothiophen-3-one has a molecular weight of 334.42 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-methylthiophen-2-yl)-3-oxopropyl]-1,1-dioxo-1-benzothiophen-3-one is sourced from PubChem (CID 170859442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).