2-(1-benzothiophen-3-yl)-3-hydroxy-6-methoxychromen-4-one

C18H12O4S — CID 155530619

IUPAC2-(1-benzothiophen-3-yl)-3-hydroxy-6-methoxychromen-4-one
SMILESCOc1ccc2oc(-c3csc4ccccc34)c(O)c(=O)c2c1
InChIInChI=1S/C18H12O4S/c1-21-10-6-7-14-12(8-10)16(19)17(20)18(22-14)13-9-23-15-5-3-2-4-11(13)15/h2-9,20H,1H3
InChIKeyIBVHEVAIGMKFLS-UHFFFAOYSA-N
MW324.36 g/mol
LogP4.39
Rot. Bonds2

About 2-(1-benzothiophen-3-yl)-3-hydroxy-6-methoxychromen-4-one

2-(1-benzothiophen-3-yl)-3-hydroxy-6-methoxychromen-4-one (PubChem CID 155530619) has the molecular formula C18H12O4S and a molecular weight of 324.36 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-yl)-3-hydroxy-6-methoxychromen-4-one.

Molecular Properties

Compound Name2-(1-benzothiophen-3-yl)-3-hydroxy-6-methoxychromen-4-one
PubChem CID155530619
Molecular FormulaC18H12O4S
Molecular Weight324.36 g/mol
Exact Mass324.05
IUPAC Name2-(1-benzothiophen-3-yl)-3-hydroxy-6-methoxychromen-4-one
SMILESCOc1ccc2oc(-c3csc4ccccc34)c(O)c(=O)c2c1
InChIInChI=1S/C18H12O4S/c1-21-10-6-7-14-12(8-10)16(19)17(20)18(22-14)13-9-23-15-5-3-2-4-11(13)15/h2-9,20H,1H3
InChIKeyIBVHEVAIGMKFLS-UHFFFAOYSA-N
XLogP4.39
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-yl)-3-hydroxy-6-methoxychromen-4-one?
The IUPAC name of 2-(1-benzothiophen-3-yl)-3-hydroxy-6-methoxychromen-4-one (CID 155530619) is 2-(1-benzothiophen-3-yl)-3-hydroxy-6-methoxychromen-4-one.
What is the SMILES notation for 2-(1-benzothiophen-3-yl)-3-hydroxy-6-methoxychromen-4-one?
The canonical SMILES for 2-(1-benzothiophen-3-yl)-3-hydroxy-6-methoxychromen-4-one is COc1ccc2oc(-c3csc4ccccc34)c(O)c(=O)c2c1.
What is the InChIKey of 2-(1-benzothiophen-3-yl)-3-hydroxy-6-methoxychromen-4-one?
The InChIKey is IBVHEVAIGMKFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12O4S/c1-21-10-6-7-14-12(8-10)16(19)17(20)18(22-14)13-9-23-15-5-3-2-4-11(13)15/h2-9,20H,1H3.
What are the key properties of 2-(1-benzothiophen-3-yl)-3-hydroxy-6-methoxychromen-4-one?
2-(1-benzothiophen-3-yl)-3-hydroxy-6-methoxychromen-4-one has a molecular weight of 324.36 g/mol, XLogP of 4.39, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-3-yl)-3-hydroxy-6-methoxychromen-4-one is sourced from PubChem (CID 155530619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).