(4-chloropyrimidin-5-yl)-[4-[1-hydroxy-1-(3-methylphenyl)ethyl]-5-methylthiophen-2-yl]methanone

C19H17ClN2O2S — CID 144991793

IUPAC(4-chloropyrimidin-5-yl)-[4-[1-hydroxy-1-(3-methylphenyl)ethyl]-5-methylthiophen-2-yl]methanone
SMILESCc1cccc(C(C)(O)c2cc(C(=O)c3cncnc3Cl)sc2C)c1
InChIInChI=1S/C19H17ClN2O2S/c1-11-5-4-6-13(7-11)19(3,24)15-8-16(25-12(15)2)17(23)14-9-21-10-22-18(14)20/h4-10,24H,1-3H3
InChIKeyUHFPBABXRKPRHG-UHFFFAOYSA-N
MW372.88 g/mol
LogP4.30
Rot. Bonds4

About (4-chloropyrimidin-5-yl)-[4-[1-hydroxy-1-(3-methylphenyl)ethyl]-5-methylthiophen-2-yl]methanone

(4-chloropyrimidin-5-yl)-[4-[1-hydroxy-1-(3-methylphenyl)ethyl]-5-methylthiophen-2-yl]methanone (PubChem CID 144991793) has the molecular formula C19H17ClN2O2S and a molecular weight of 372.88 g/mol. Its IUPAC name is (4-chloropyrimidin-5-yl)-[4-[1-hydroxy-1-(3-methylphenyl)ethyl]-5-methylthiophen-2-yl]methanone.

Molecular Properties

Compound Name(4-chloropyrimidin-5-yl)-[4-[1-hydroxy-1-(3-methylphenyl)ethyl]-5-methylthiophen-2-yl]methanone
PubChem CID144991793
Molecular FormulaC19H17ClN2O2S
Molecular Weight372.88 g/mol
Exact Mass372.07
IUPAC Name(4-chloropyrimidin-5-yl)-[4-[1-hydroxy-1-(3-methylphenyl)ethyl]-5-methylthiophen-2-yl]methanone
SMILESCc1cccc(C(C)(O)c2cc(C(=O)c3cncnc3Cl)sc2C)c1
InChIInChI=1S/C19H17ClN2O2S/c1-11-5-4-6-13(7-11)19(3,24)15-8-16(25-12(15)2)17(23)14-9-21-10-22-18(14)20/h4-10,24H,1-3H3
InChIKeyUHFPBABXRKPRHG-UHFFFAOYSA-N
XLogP4.30
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.88
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-chloropyrimidin-5-yl)-[4-[1-hydroxy-1-(3-methylphenyl)ethyl]-5-methylthiophen-2-yl]methanone?
The IUPAC name of (4-chloropyrimidin-5-yl)-[4-[1-hydroxy-1-(3-methylphenyl)ethyl]-5-methylthiophen-2-yl]methanone (CID 144991793) is (4-chloropyrimidin-5-yl)-[4-[1-hydroxy-1-(3-methylphenyl)ethyl]-5-methylthiophen-2-yl]methanone.
What is the SMILES notation for (4-chloropyrimidin-5-yl)-[4-[1-hydroxy-1-(3-methylphenyl)ethyl]-5-methylthiophen-2-yl]methanone?
The canonical SMILES for (4-chloropyrimidin-5-yl)-[4-[1-hydroxy-1-(3-methylphenyl)ethyl]-5-methylthiophen-2-yl]methanone is Cc1cccc(C(C)(O)c2cc(C(=O)c3cncnc3Cl)sc2C)c1.
What is the InChIKey of (4-chloropyrimidin-5-yl)-[4-[1-hydroxy-1-(3-methylphenyl)ethyl]-5-methylthiophen-2-yl]methanone?
The InChIKey is UHFPBABXRKPRHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O2S/c1-11-5-4-6-13(7-11)19(3,24)15-8-16(25-12(15)2)17(23)14-9-21-10-22-18(14)20/h4-10,24H,1-3H3.
What are the key properties of (4-chloropyrimidin-5-yl)-[4-[1-hydroxy-1-(3-methylphenyl)ethyl]-5-methylthiophen-2-yl]methanone?
(4-chloropyrimidin-5-yl)-[4-[1-hydroxy-1-(3-methylphenyl)ethyl]-5-methylthiophen-2-yl]methanone has a molecular weight of 372.88 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloropyrimidin-5-yl)-[4-[1-hydroxy-1-(3-methylphenyl)ethyl]-5-methylthiophen-2-yl]methanone is sourced from PubChem (CID 144991793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).