1-[3-[4-[5-[2-(3-chlorophenyl)ethenyl]thiophen-2-yl]pyrimidin-2-yl]sulfanylphenyl]ethanol

C24H19ClN2OS2 — CID 77443989

IUPAC1-[3-[4-[5-[2-(3-chlorophenyl)ethenyl]thiophen-2-yl]pyrimidin-2-yl]sulfanylphenyl]ethanol
SMILESCC(O)c1cccc(Sc2nccc(-c3ccc(C=Cc4cccc(Cl)c4)s3)n2)c1
InChIInChI=1S/C24H19ClN2OS2/c1-16(28)18-5-3-7-21(15-18)30-24-26-13-12-22(27-24)23-11-10-20(29-23)9-8-17-4-2-6-19(25)14-17/h2-16,28H,1H3
InChIKeyCNDXNBOODWZKGB-UHFFFAOYSA-N
MW451.02 g/mol
LogP7.23
Rot. Bonds6

About 1-[3-[4-[5-[2-(3-chlorophenyl)ethenyl]thiophen-2-yl]pyrimidin-2-yl]sulfanylphenyl]ethanol

1-[3-[4-[5-[2-(3-chlorophenyl)ethenyl]thiophen-2-yl]pyrimidin-2-yl]sulfanylphenyl]ethanol (PubChem CID 77443989) has the molecular formula C24H19ClN2OS2 and a molecular weight of 451.02 g/mol. Its IUPAC name is 1-[3-[4-[5-[2-(3-chlorophenyl)ethenyl]thiophen-2-yl]pyrimidin-2-yl]sulfanylphenyl]ethanol.

Molecular Properties

Compound Name1-[3-[4-[5-[2-(3-chlorophenyl)ethenyl]thiophen-2-yl]pyrimidin-2-yl]sulfanylphenyl]ethanol
PubChem CID77443989
Molecular FormulaC24H19ClN2OS2
Molecular Weight451.02 g/mol
Exact Mass450.06
IUPAC Name1-[3-[4-[5-[2-(3-chlorophenyl)ethenyl]thiophen-2-yl]pyrimidin-2-yl]sulfanylphenyl]ethanol
SMILESCC(O)c1cccc(Sc2nccc(-c3ccc(C=Cc4cccc(Cl)c4)s3)n2)c1
InChIInChI=1S/C24H19ClN2OS2/c1-16(28)18-5-3-7-21(15-18)30-24-26-13-12-22(27-24)23-11-10-20(29-23)9-8-17-4-2-6-19(25)14-17/h2-16,28H,1H3
InChIKeyCNDXNBOODWZKGB-UHFFFAOYSA-N
XLogP7.23
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.02
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[5-[2-(3-chlorophenyl)ethenyl]thiophen-2-yl]pyrimidin-2-yl]sulfanylphenyl]ethanol?
The IUPAC name of 1-[3-[4-[5-[2-(3-chlorophenyl)ethenyl]thiophen-2-yl]pyrimidin-2-yl]sulfanylphenyl]ethanol (CID 77443989) is 1-[3-[4-[5-[2-(3-chlorophenyl)ethenyl]thiophen-2-yl]pyrimidin-2-yl]sulfanylphenyl]ethanol.
What is the SMILES notation for 1-[3-[4-[5-[2-(3-chlorophenyl)ethenyl]thiophen-2-yl]pyrimidin-2-yl]sulfanylphenyl]ethanol?
The canonical SMILES for 1-[3-[4-[5-[2-(3-chlorophenyl)ethenyl]thiophen-2-yl]pyrimidin-2-yl]sulfanylphenyl]ethanol is CC(O)c1cccc(Sc2nccc(-c3ccc(C=Cc4cccc(Cl)c4)s3)n2)c1.
What is the InChIKey of 1-[3-[4-[5-[2-(3-chlorophenyl)ethenyl]thiophen-2-yl]pyrimidin-2-yl]sulfanylphenyl]ethanol?
The InChIKey is CNDXNBOODWZKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN2OS2/c1-16(28)18-5-3-7-21(15-18)30-24-26-13-12-22(27-24)23-11-10-20(29-23)9-8-17-4-2-6-19(25)14-17/h2-16,28H,1H3.
What are the key properties of 1-[3-[4-[5-[2-(3-chlorophenyl)ethenyl]thiophen-2-yl]pyrimidin-2-yl]sulfanylphenyl]ethanol?
1-[3-[4-[5-[2-(3-chlorophenyl)ethenyl]thiophen-2-yl]pyrimidin-2-yl]sulfanylphenyl]ethanol has a molecular weight of 451.02 g/mol, XLogP of 7.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[5-[2-(3-chlorophenyl)ethenyl]thiophen-2-yl]pyrimidin-2-yl]sulfanylphenyl]ethanol is sourced from PubChem (CID 77443989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).