[5-chloro-4-(3-ethylphenyl)sulfanylthiophen-2-yl]-(4-chloropyrimidin-5-yl)methanol;ethane;propane

C22H28Cl2N2OS2 — CID 144991643

IUPAC[5-chloro-4-(3-ethylphenyl)sulfanylthiophen-2-yl]-(4-chloropyrimidin-5-yl)methanol;ethane;propane
SMILESCC.CCC.CCc1cccc(Sc2cc(C(O)c3cncnc3Cl)sc2Cl)c1
InChIInChI=1S/C17H14Cl2N2OS2.C3H8.C2H6/c1-2-10-4-3-5-11(6-10)23-14-7-13(24-17(14)19)15(22)12-8-20-9-21-16(12)18;1-3-2;1-2/h3-9,15,22H,2H2,1H3;3H2,1-2H3;1-2H3
InChIKeyHSCPICWMQOPFEO-UHFFFAOYSA-N
MW471.52 g/mol
LogP8.08
Rot. Bonds5

About [5-chloro-4-(3-ethylphenyl)sulfanylthiophen-2-yl]-(4-chloropyrimidin-5-yl)methanol;ethane;propane

[5-chloro-4-(3-ethylphenyl)sulfanylthiophen-2-yl]-(4-chloropyrimidin-5-yl)methanol;ethane;propane (PubChem CID 144991643) has the molecular formula C22H28Cl2N2OS2 and a molecular weight of 471.52 g/mol. Its IUPAC name is [5-chloro-4-(3-ethylphenyl)sulfanylthiophen-2-yl]-(4-chloropyrimidin-5-yl)methanol;ethane;propane.

Molecular Properties

Compound Name[5-chloro-4-(3-ethylphenyl)sulfanylthiophen-2-yl]-(4-chloropyrimidin-5-yl)methanol;ethane;propane
PubChem CID144991643
Molecular FormulaC22H28Cl2N2OS2
Molecular Weight471.52 g/mol
Exact Mass470.10
IUPAC Name[5-chloro-4-(3-ethylphenyl)sulfanylthiophen-2-yl]-(4-chloropyrimidin-5-yl)methanol;ethane;propane
SMILESCC.CCC.CCc1cccc(Sc2cc(C(O)c3cncnc3Cl)sc2Cl)c1
InChIInChI=1S/C17H14Cl2N2OS2.C3H8.C2H6/c1-2-10-4-3-5-11(6-10)23-14-7-13(24-17(14)19)15(22)12-8-20-9-21-16(12)18;1-3-2;1-2/h3-9,15,22H,2H2,1H3;3H2,1-2H3;1-2H3
InChIKeyHSCPICWMQOPFEO-UHFFFAOYSA-N
XLogP8.08
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.52
LogP ≤ 58.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-chloro-4-(3-ethylphenyl)sulfanylthiophen-2-yl]-(4-chloropyrimidin-5-yl)methanol;ethane;propane?
The IUPAC name of [5-chloro-4-(3-ethylphenyl)sulfanylthiophen-2-yl]-(4-chloropyrimidin-5-yl)methanol;ethane;propane (CID 144991643) is [5-chloro-4-(3-ethylphenyl)sulfanylthiophen-2-yl]-(4-chloropyrimidin-5-yl)methanol;ethane;propane.
What is the SMILES notation for [5-chloro-4-(3-ethylphenyl)sulfanylthiophen-2-yl]-(4-chloropyrimidin-5-yl)methanol;ethane;propane?
The canonical SMILES for [5-chloro-4-(3-ethylphenyl)sulfanylthiophen-2-yl]-(4-chloropyrimidin-5-yl)methanol;ethane;propane is CC.CCC.CCc1cccc(Sc2cc(C(O)c3cncnc3Cl)sc2Cl)c1.
What is the InChIKey of [5-chloro-4-(3-ethylphenyl)sulfanylthiophen-2-yl]-(4-chloropyrimidin-5-yl)methanol;ethane;propane?
The InChIKey is HSCPICWMQOPFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N2OS2.C3H8.C2H6/c1-2-10-4-3-5-11(6-10)23-14-7-13(24-17(14)19)15(22)12-8-20-9-21-16(12)18;1-3-2;1-2/h3-9,15,22H,2H2,1H3;3H2,1-2H3;1-2H3.
What are the key properties of [5-chloro-4-(3-ethylphenyl)sulfanylthiophen-2-yl]-(4-chloropyrimidin-5-yl)methanol;ethane;propane?
[5-chloro-4-(3-ethylphenyl)sulfanylthiophen-2-yl]-(4-chloropyrimidin-5-yl)methanol;ethane;propane has a molecular weight of 471.52 g/mol, XLogP of 8.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-4-(3-ethylphenyl)sulfanylthiophen-2-yl]-(4-chloropyrimidin-5-yl)methanol;ethane;propane is sourced from PubChem (CID 144991643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).