2-(1-benzothiophen-2-yl)-6,8,8-triethyl-5-hydroxychromene-4,7-dione

C23H22O4S — CID 51350126

IUPAC2-(1-benzothiophen-2-yl)-6,8,8-triethyl-5-hydroxychromene-4,7-dione
SMILESCCC1=C(O)c2c(oc(-c3cc4ccccc4s3)cc2=O)C(CC)(CC)C1=O
InChIInChI=1S/C23H22O4S/c1-4-14-20(25)19-15(24)12-16(18-11-13-9-7-8-10-17(13)28-18)27-22(19)23(5-2,6-3)21(14)26/h7-12,25H,4-6H2,1-3H3
InChIKeyIQHXQEMUWAWSLG-UHFFFAOYSA-N
MW394.49 g/mol
LogP5.84
Rot. Bonds4

About 2-(1-benzothiophen-2-yl)-6,8,8-triethyl-5-hydroxychromene-4,7-dione

2-(1-benzothiophen-2-yl)-6,8,8-triethyl-5-hydroxychromene-4,7-dione (PubChem CID 51350126) has the molecular formula C23H22O4S and a molecular weight of 394.49 g/mol. Its IUPAC name is 2-(1-benzothiophen-2-yl)-6,8,8-triethyl-5-hydroxychromene-4,7-dione.

Molecular Properties

Compound Name2-(1-benzothiophen-2-yl)-6,8,8-triethyl-5-hydroxychromene-4,7-dione
PubChem CID51350126
Molecular FormulaC23H22O4S
Molecular Weight394.49 g/mol
Exact Mass394.12
IUPAC Name2-(1-benzothiophen-2-yl)-6,8,8-triethyl-5-hydroxychromene-4,7-dione
SMILESCCC1=C(O)c2c(oc(-c3cc4ccccc4s3)cc2=O)C(CC)(CC)C1=O
InChIInChI=1S/C23H22O4S/c1-4-14-20(25)19-15(24)12-16(18-11-13-9-7-8-10-17(13)28-18)27-22(19)23(5-2,6-3)21(14)26/h7-12,25H,4-6H2,1-3H3
InChIKeyIQHXQEMUWAWSLG-UHFFFAOYSA-N
XLogP5.84
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.49
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-2-yl)-6,8,8-triethyl-5-hydroxychromene-4,7-dione?
The IUPAC name of 2-(1-benzothiophen-2-yl)-6,8,8-triethyl-5-hydroxychromene-4,7-dione (CID 51350126) is 2-(1-benzothiophen-2-yl)-6,8,8-triethyl-5-hydroxychromene-4,7-dione.
What is the SMILES notation for 2-(1-benzothiophen-2-yl)-6,8,8-triethyl-5-hydroxychromene-4,7-dione?
The canonical SMILES for 2-(1-benzothiophen-2-yl)-6,8,8-triethyl-5-hydroxychromene-4,7-dione is CCC1=C(O)c2c(oc(-c3cc4ccccc4s3)cc2=O)C(CC)(CC)C1=O.
What is the InChIKey of 2-(1-benzothiophen-2-yl)-6,8,8-triethyl-5-hydroxychromene-4,7-dione?
The InChIKey is IQHXQEMUWAWSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O4S/c1-4-14-20(25)19-15(24)12-16(18-11-13-9-7-8-10-17(13)28-18)27-22(19)23(5-2,6-3)21(14)26/h7-12,25H,4-6H2,1-3H3.
What are the key properties of 2-(1-benzothiophen-2-yl)-6,8,8-triethyl-5-hydroxychromene-4,7-dione?
2-(1-benzothiophen-2-yl)-6,8,8-triethyl-5-hydroxychromene-4,7-dione has a molecular weight of 394.49 g/mol, XLogP of 5.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-2-yl)-6,8,8-triethyl-5-hydroxychromene-4,7-dione is sourced from PubChem (CID 51350126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).