3-(1-benzothiophen-3-yl)-6,7,8-trimethoxychromen-4-one

C20H16O5S — CID 166635823

IUPAC3-(1-benzothiophen-3-yl)-6,7,8-trimethoxychromen-4-one
SMILESCOc1cc2c(=O)c(-c3csc4ccccc34)coc2c(OC)c1OC
InChIInChI=1S/C20H16O5S/c1-22-15-8-12-17(21)13(9-25-18(12)20(24-3)19(15)23-2)14-10-26-16-7-5-4-6-11(14)16/h4-10H,1-3H3
InChIKeyIVHOWULTRJMFFO-UHFFFAOYSA-N
MW368.41 g/mol
LogP4.70
Rot. Bonds4

About 3-(1-benzothiophen-3-yl)-6,7,8-trimethoxychromen-4-one

3-(1-benzothiophen-3-yl)-6,7,8-trimethoxychromen-4-one (PubChem CID 166635823) has the molecular formula C20H16O5S and a molecular weight of 368.41 g/mol. Its IUPAC name is 3-(1-benzothiophen-3-yl)-6,7,8-trimethoxychromen-4-one.

Molecular Properties

Compound Name3-(1-benzothiophen-3-yl)-6,7,8-trimethoxychromen-4-one
PubChem CID166635823
Molecular FormulaC20H16O5S
Molecular Weight368.41 g/mol
Exact Mass368.07
IUPAC Name3-(1-benzothiophen-3-yl)-6,7,8-trimethoxychromen-4-one
SMILESCOc1cc2c(=O)c(-c3csc4ccccc34)coc2c(OC)c1OC
InChIInChI=1S/C20H16O5S/c1-22-15-8-12-17(21)13(9-25-18(12)20(24-3)19(15)23-2)14-10-26-16-7-5-4-6-11(14)16/h4-10H,1-3H3
InChIKeyIVHOWULTRJMFFO-UHFFFAOYSA-N
XLogP4.70
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-3-yl)-6,7,8-trimethoxychromen-4-one?
The IUPAC name of 3-(1-benzothiophen-3-yl)-6,7,8-trimethoxychromen-4-one (CID 166635823) is 3-(1-benzothiophen-3-yl)-6,7,8-trimethoxychromen-4-one.
What is the SMILES notation for 3-(1-benzothiophen-3-yl)-6,7,8-trimethoxychromen-4-one?
The canonical SMILES for 3-(1-benzothiophen-3-yl)-6,7,8-trimethoxychromen-4-one is COc1cc2c(=O)c(-c3csc4ccccc34)coc2c(OC)c1OC.
What is the InChIKey of 3-(1-benzothiophen-3-yl)-6,7,8-trimethoxychromen-4-one?
The InChIKey is IVHOWULTRJMFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O5S/c1-22-15-8-12-17(21)13(9-25-18(12)20(24-3)19(15)23-2)14-10-26-16-7-5-4-6-11(14)16/h4-10H,1-3H3.
What are the key properties of 3-(1-benzothiophen-3-yl)-6,7,8-trimethoxychromen-4-one?
3-(1-benzothiophen-3-yl)-6,7,8-trimethoxychromen-4-one has a molecular weight of 368.41 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-3-yl)-6,7,8-trimethoxychromen-4-one is sourced from PubChem (CID 166635823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).