2-(1-benzothiophen-3-yl)-5-hydroxy-7-propan-2-yloxychromen-4-one

C20H16O4S — CID 164616430

IUPAC2-(1-benzothiophen-3-yl)-5-hydroxy-7-propan-2-yloxychromen-4-one
SMILESCC(C)Oc1cc(O)c2c(=O)cc(-c3csc4ccccc34)oc2c1
InChIInChI=1S/C20H16O4S/c1-11(2)23-12-7-15(21)20-16(22)9-17(24-18(20)8-12)14-10-25-19-6-4-3-5-13(14)19/h3-11,21H,1-2H3
InChIKeyGVKVDERACDGZCO-UHFFFAOYSA-N
MW352.41 g/mol
LogP5.17
Rot. Bonds3

About 2-(1-benzothiophen-3-yl)-5-hydroxy-7-propan-2-yloxychromen-4-one

2-(1-benzothiophen-3-yl)-5-hydroxy-7-propan-2-yloxychromen-4-one (PubChem CID 164616430) has the molecular formula C20H16O4S and a molecular weight of 352.41 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-yl)-5-hydroxy-7-propan-2-yloxychromen-4-one.

Molecular Properties

Compound Name2-(1-benzothiophen-3-yl)-5-hydroxy-7-propan-2-yloxychromen-4-one
PubChem CID164616430
Molecular FormulaC20H16O4S
Molecular Weight352.41 g/mol
Exact Mass352.08
IUPAC Name2-(1-benzothiophen-3-yl)-5-hydroxy-7-propan-2-yloxychromen-4-one
SMILESCC(C)Oc1cc(O)c2c(=O)cc(-c3csc4ccccc34)oc2c1
InChIInChI=1S/C20H16O4S/c1-11(2)23-12-7-15(21)20-16(22)9-17(24-18(20)8-12)14-10-25-19-6-4-3-5-13(14)19/h3-11,21H,1-2H3
InChIKeyGVKVDERACDGZCO-UHFFFAOYSA-N
XLogP5.17
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.41
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(7-Hydroxy-6-methoxy-2-thiophen-2-yl-1-benzofuran-3-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 11546673
(E)-3-[4-[[6-hydroxy-2-(2-methylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 129205487
(E)-3-[4-[[2-(2-ethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 129205500
(E)-3-(1-benzothiophen-3-yl)-1-(2-ethoxyphenyl)prop-2-en-1-one
CID 118732205
4-[3-(5-benzo[b]thiophen-2-yl-2,4-dimethoxy-phenyl)-E-acryloyl]-benzoic acid
CID 9933150
4-[2-Acetyl-5-(thiophen-3-ylmethoxy)-phenoxy]-4-o-tolyl-butyric acid
CID 11796594
7,9-Dihydroxy-5-oxa-11-thia-benzo[b]fluoren-10-one
CID 12258274
{4-[(E)-3-(5-Benzo[b]thiophen-2-yl-2,4-dimethoxy-phenyl)-acryloyl]-phenylsulfanyl}-acetic acid
CID 21041603
2-[6-[[3-(1-Benzothiophen-3-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 23111666
5-Hydroxy-2-(2-thiophen-2-ylethyl)chromen-4-one
CID 76325517
(E)-3-[4-[(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)oxy]phenyl]prop-2-enoic acid
CID 129205488
(E)-3-[4-[[6-hydroxy-2-(4-hydroxybenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 129205502

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-yl)-5-hydroxy-7-propan-2-yloxychromen-4-one?
The IUPAC name of 2-(1-benzothiophen-3-yl)-5-hydroxy-7-propan-2-yloxychromen-4-one (CID 164616430) is 2-(1-benzothiophen-3-yl)-5-hydroxy-7-propan-2-yloxychromen-4-one.
What is the SMILES notation for 2-(1-benzothiophen-3-yl)-5-hydroxy-7-propan-2-yloxychromen-4-one?
The canonical SMILES for 2-(1-benzothiophen-3-yl)-5-hydroxy-7-propan-2-yloxychromen-4-one is CC(C)Oc1cc(O)c2c(=O)cc(-c3csc4ccccc34)oc2c1.
What is the InChIKey of 2-(1-benzothiophen-3-yl)-5-hydroxy-7-propan-2-yloxychromen-4-one?
The InChIKey is GVKVDERACDGZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O4S/c1-11(2)23-12-7-15(21)20-16(22)9-17(24-18(20)8-12)14-10-25-19-6-4-3-5-13(14)19/h3-11,21H,1-2H3.
What are the key properties of 2-(1-benzothiophen-3-yl)-5-hydroxy-7-propan-2-yloxychromen-4-one?
2-(1-benzothiophen-3-yl)-5-hydroxy-7-propan-2-yloxychromen-4-one has a molecular weight of 352.41 g/mol, XLogP of 5.17, 3 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)-5-hydroxy-7-propan-2-yloxychromen-4-one is sourced from PubChem (CID 164616430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).