1-(3-chlorophenyl)-1-[5-[(R)-(4-chloropyrimidin-5-yl)-hydroxymethyl]-2-methylthiophen-3-yl]ethanol

C18H16Cl2N2O2S — CID 166791529

IUPAC1-(3-chlorophenyl)-1-[5-[(R)-(4-chloropyrimidin-5-yl)-hydroxymethyl]-2-methylthiophen-3-yl]ethanol
SMILESCc1sc([C@H](O)c2cncnc2Cl)cc1C(C)(O)c1cccc(Cl)c1
InChIInChI=1S/C18H16Cl2N2O2S/c1-10-14(18(2,24)11-4-3-5-12(19)6-11)7-15(25-10)16(23)13-8-21-9-22-17(13)20/h3-9,16,23-24H,1-2H3/t16-,18?/m1/s1
InChIKeyCCTIRXYZUAYMOP-PYUWXLGESA-N
MW395.31 g/mol
LogP4.49
Rot. Bonds4

About 1-(3-chlorophenyl)-1-[5-[(R)-(4-chloropyrimidin-5-yl)-hydroxymethyl]-2-methylthiophen-3-yl]ethanol

1-(3-chlorophenyl)-1-[5-[(R)-(4-chloropyrimidin-5-yl)-hydroxymethyl]-2-methylthiophen-3-yl]ethanol (PubChem CID 166791529) has the molecular formula C18H16Cl2N2O2S and a molecular weight of 395.31 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-1-[5-[(R)-(4-chloropyrimidin-5-yl)-hydroxymethyl]-2-methylthiophen-3-yl]ethanol.

Molecular Properties

Compound Name1-(3-chlorophenyl)-1-[5-[(R)-(4-chloropyrimidin-5-yl)-hydroxymethyl]-2-methylthiophen-3-yl]ethanol
PubChem CID166791529
Molecular FormulaC18H16Cl2N2O2S
Molecular Weight395.31 g/mol
Exact Mass394.03
IUPAC Name1-(3-chlorophenyl)-1-[5-[(R)-(4-chloropyrimidin-5-yl)-hydroxymethyl]-2-methylthiophen-3-yl]ethanol
SMILESCc1sc([C@H](O)c2cncnc2Cl)cc1C(C)(O)c1cccc(Cl)c1
InChIInChI=1S/C18H16Cl2N2O2S/c1-10-14(18(2,24)11-4-3-5-12(19)6-11)7-15(25-10)16(23)13-8-21-9-22-17(13)20/h3-9,16,23-24H,1-2H3/t16-,18?/m1/s1
InChIKeyCCTIRXYZUAYMOP-PYUWXLGESA-N
XLogP4.49
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.31
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(3-chlorophenyl)-1-[5-[(R)-(4-chloropyrimidin-5-yl)-hydroxymethyl]-2-methylthiophen-3-yl]ethanol with MolForge

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Related Compounds

(4-chloropyrimidin-5-yl)-[4-[1-hydroxy-1-(3-methylphenyl)ethyl]-5-methylthiophen-2-yl]methanone
CID 144991793
[4-(7-chloro-3,4-dihydroisoquinolin-1-yl)-5-methylthiophen-2-yl]-(4-chloropyrimidin-5-yl)methanol
CID 150720121
(R)-(4-chloropyrimidin-5-yl)-[4-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophen-2-yl]methanol
CID 118647678
[(R)-(3-chlorophenyl)-[5-[(S)-(4-chloropyrimidin-5-yl)-hydroxymethyl]thiophen-3-yl]methyl]carbamic acid
CID 118647626
7-chloro-1-[5-[(4-chloropyrimidin-5-yl)-hydroxymethyl]-2-methylthiophen-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 118628992
1-(3-chlorophenyl)-1-pyrimidin-5-ylethanamine
CID 62490873
[5-chloro-4-(3-ethylphenyl)sulfanylthiophen-2-yl]-(4-chloropyrimidin-5-yl)methanol;ethane;propane
CID 144991643
1-(3-chlorophenyl)-1-pyrazin-2-ylethanol
CID 63969631
1-(3-chlorophenyl)-1-(2-fluoro-5-methylphenyl)ethanol
CID 62787274
1-(3-chlorophenyl)-1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]ethanol
CID 106971459
1-(3-chlorophenyl)-1-(2,5-difluorophenyl)ethanol
CID 62802085
4-(3-chlorophenyl)-5-methylpyrimidine
CID 130121120

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-1-[5-[(R)-(4-chloropyrimidin-5-yl)-hydroxymethyl]-2-methylthiophen-3-yl]ethanol?
The IUPAC name of 1-(3-chlorophenyl)-1-[5-[(R)-(4-chloropyrimidin-5-yl)-hydroxymethyl]-2-methylthiophen-3-yl]ethanol (CID 166791529) is 1-(3-chlorophenyl)-1-[5-[(R)-(4-chloropyrimidin-5-yl)-hydroxymethyl]-2-methylthiophen-3-yl]ethanol.
What is the SMILES notation for 1-(3-chlorophenyl)-1-[5-[(R)-(4-chloropyrimidin-5-yl)-hydroxymethyl]-2-methylthiophen-3-yl]ethanol?
The canonical SMILES for 1-(3-chlorophenyl)-1-[5-[(R)-(4-chloropyrimidin-5-yl)-hydroxymethyl]-2-methylthiophen-3-yl]ethanol is Cc1sc([C@H](O)c2cncnc2Cl)cc1C(C)(O)c1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-1-[5-[(R)-(4-chloropyrimidin-5-yl)-hydroxymethyl]-2-methylthiophen-3-yl]ethanol?
The InChIKey is CCTIRXYZUAYMOP-PYUWXLGESA-N. The full InChI is InChI=1S/C18H16Cl2N2O2S/c1-10-14(18(2,24)11-4-3-5-12(19)6-11)7-15(25-10)16(23)13-8-21-9-22-17(13)20/h3-9,16,23-24H,1-2H3/t16-,18?/m1/s1.
What are the key properties of 1-(3-chlorophenyl)-1-[5-[(R)-(4-chloropyrimidin-5-yl)-hydroxymethyl]-2-methylthiophen-3-yl]ethanol?
1-(3-chlorophenyl)-1-[5-[(R)-(4-chloropyrimidin-5-yl)-hydroxymethyl]-2-methylthiophen-3-yl]ethanol has a molecular weight of 395.31 g/mol, XLogP of 4.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-1-[5-[(R)-(4-chloropyrimidin-5-yl)-hydroxymethyl]-2-methylthiophen-3-yl]ethanol is sourced from PubChem (CID 166791529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).