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Tioclomarol

C22H16Cl2O4S — CID 54708299

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Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-[3-(4-chlorophenyl)-1-(5-chlorothiophen-2-yl)-3-hydroxypropyl]-4-hydroxychromen-2-one
SMILESO=c1oc2ccccc2c(O)c1C(CC(O)c1ccc(Cl)cc1)c1ccc(Cl)s1
InChIInChI=1S/C22H16Cl2O4S/c23-13-7-5-12(6-8-13)16(25)11-15(18-9-10-19(24)29-18)20-21(26)14-3-1-2-4-17(14)28-22(20)27/h1-10,15-16,25-26H,11H2
InChIKeyWRGOVNKNTPWHLZ-UHFFFAOYSA-N
MW447.34 g/mol
LogP6.12
Rot. Bonds5

About Tioclomarol

Tioclomarol (PubChem CID 54708299) has the molecular formula C22H16Cl2O4S and a molecular weight of 447.34 g/mol. Its IUPAC name is 3-[3-(4-chlorophenyl)-1-(5-chlorothiophen-2-yl)-3-hydroxypropyl]-4-hydroxychromen-2-one.

Molecular Properties

Compound NameTioclomarol
PubChem CID54708299
Molecular FormulaC22H16Cl2O4S
Molecular Weight447.34 g/mol
Exact Mass446.01
IUPAC Name3-[3-(4-chlorophenyl)-1-(5-chlorothiophen-2-yl)-3-hydroxypropyl]-4-hydroxychromen-2-one
SMILESO=c1oc2ccccc2c(O)c1C(CC(O)c1ccc(Cl)cc1)c1ccc(Cl)s1
InChIInChI=1S/C22H16Cl2O4S/c23-13-7-5-12(6-8-13)16(25)11-15(18-9-10-19(24)29-18)20-21(26)14-3-1-2-4-17(14)28-22(20)27/h1-10,15-16,25-26H,11H2
InChIKeyWRGOVNKNTPWHLZ-UHFFFAOYSA-N
XLogP6.12
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.34
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

4-[5-(4-Chlorophenyl)thiophen-2-yl]-7-methoxychromen-2-one
CID 135259632
3-(3-(4-Chlorophenyl)-1-(5-chloro-2-thienyl)-3-oxopropyl)-4-hydroxy-2-benzopyrone
CID 54698172
(4-chlorophenyl)methyl 4-phenyl-4H-thieno[3,2-c]chromene-2-carboxylate
CID 54022432
3-[3-(4-Chlorophenyl)-1-(5-chlorothiophen-2-yl)-3-hydroxypropyl]-4-hydroxychromen-2-one;2-(2,2-diphenylacetyl)indene-1,3-dione
CID 89155333
3-[(1R)-3-(4-chlorophenyl)-1-(5-chlorothiophen-2-yl)-3-oxopropyl]-4-hydroxychromen-2-one
CID 91226260
2-[2-(4-Chlorophenyl)-5-(4-methoxybenzoyl)thiophen-3-yl]-5-methoxypentanoic acid
CID 122505258
3-[3-(4-Chlorophenyl)-1-(5-chlorothiophen-2-yl)-3-hydroxypropyl]chromene-2,4-dione
CID 146678027
3-(4-Chlorophenyl)-2-oxochromen-7-yl thiophene-2-carboxylate
CID 2062828

Frequently Asked Questions

What is the IUPAC name of Tioclomarol?
The IUPAC name of Tioclomarol (CID 54708299) is 3-[3-(4-chlorophenyl)-1-(5-chlorothiophen-2-yl)-3-hydroxypropyl]-4-hydroxychromen-2-one.
What is the SMILES notation for Tioclomarol?
The canonical SMILES for Tioclomarol is O=c1oc2ccccc2c(O)c1C(CC(O)c1ccc(Cl)cc1)c1ccc(Cl)s1.
What is the InChIKey of Tioclomarol?
The InChIKey is WRGOVNKNTPWHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2O4S/c23-13-7-5-12(6-8-13)16(25)11-15(18-9-10-19(24)29-18)20-21(26)14-3-1-2-4-17(14)28-22(20)27/h1-10,15-16,25-26H,11H2.
What are the key properties of Tioclomarol?
Tioclomarol has a molecular weight of 447.34 g/mol, XLogP of 6.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Tioclomarol is sourced from PubChem (CID 54708299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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