1-[4-[4-(2-tert-butyl-4-pyridinyl)thiophen-2-yl]-3-chlorophenyl]-3-(4-hydroxycyclohexyl)propan-2-one

C28H32ClNO2S — CID 163954422

IUPAC1-[4-[4-(2-tert-butyl-4-pyridinyl)thiophen-2-yl]-3-chlorophenyl]-3-(4-hydroxycyclohexyl)propan-2-one
SMILESCC(C)(C)c1cc(-c2csc(-c3ccc(CC(=O)CC4CCC(O)CC4)cc3Cl)c2)ccn1
InChIInChI=1S/C28H32ClNO2S/c1-28(2,3)27-16-20(10-11-30-27)21-15-26(33-17-21)24-9-6-19(14-25(24)29)13-23(32)12-18-4-7-22(31)8-5-18/h6,9-11,14-18,22,31H,4-5,7-8,12-13H2,1-3H3
InChIKeyJNFSTCZELOIVRP-UHFFFAOYSA-N
MW482.09 g/mol
LogP7.48
Rot. Bonds6

About 1-[4-[4-(2-tert-butyl-4-pyridinyl)thiophen-2-yl]-3-chlorophenyl]-3-(4-hydroxycyclohexyl)propan-2-one

1-[4-[4-(2-tert-butyl-4-pyridinyl)thiophen-2-yl]-3-chlorophenyl]-3-(4-hydroxycyclohexyl)propan-2-one (PubChem CID 163954422) has the molecular formula C28H32ClNO2S and a molecular weight of 482.09 g/mol. Its IUPAC name is 1-[4-[4-(2-tert-butyl-4-pyridinyl)thiophen-2-yl]-3-chlorophenyl]-3-(4-hydroxycyclohexyl)propan-2-one.

Molecular Properties

Compound Name1-[4-[4-(2-tert-butyl-4-pyridinyl)thiophen-2-yl]-3-chlorophenyl]-3-(4-hydroxycyclohexyl)propan-2-one
PubChem CID163954422
Molecular FormulaC28H32ClNO2S
Molecular Weight482.09 g/mol
Exact Mass481.18
IUPAC Name1-[4-[4-(2-tert-butyl-4-pyridinyl)thiophen-2-yl]-3-chlorophenyl]-3-(4-hydroxycyclohexyl)propan-2-one
SMILESCC(C)(C)c1cc(-c2csc(-c3ccc(CC(=O)CC4CCC(O)CC4)cc3Cl)c2)ccn1
InChIInChI=1S/C28H32ClNO2S/c1-28(2,3)27-16-20(10-11-30-27)21-15-26(33-17-21)24-9-6-19(14-25(24)29)13-23(32)12-18-4-7-22(31)8-5-18/h6,9-11,14-18,22,31H,4-5,7-8,12-13H2,1-3H3
InChIKeyJNFSTCZELOIVRP-UHFFFAOYSA-N
XLogP7.48
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.09
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-[4-(2-tert-butyl-4-pyridinyl)thiophen-2-yl]-3-chlorophenyl]-3-(4-hydroxycyclohexyl)propan-2-one with MolForge

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Related Compounds

cyclopropyl 2-[3-chloro-4-[4-[2-(1-hydroxy-2-methylpropan-2-yl)-4-pyridinyl]thiophen-2-yl]phenyl]acetate
CID 163919104
[(3S)-3-aminopiperidin-1-yl]-[4-[4-(2-tert-butyl-4-pyridinyl)thiophen-2-yl]-3-chlorophenyl]methanone
CID 140844454
[(3R)-3-aminopiperidin-1-yl]-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]methanone
CID 140844470
2-[[4-[5-(2-chloro-4-methylphenyl)thiophen-3-yl]-2-pyridinyl]oxy]cyclopentan-1-ol
CID 163526155
1-(3,4-dichlorophenyl)-3-(oxan-4-yl)propan-2-one
CID 62622306
1-[1-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]piperidin-3-yl]-3-cyclopropylurea
CID 134277224
propan-2-yl N-[3-chloro-4-[4-[2-(1-hydroxy-2-methylpropan-2-yl)-4-pyridinyl]thiophen-2-yl]phenyl]carbamate
CID 154666112
[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-(3,3-difluoropyrrolidin-1-yl)methanone
CID 134273160
[4-[5-(2-tert-butyl-4-pyridinyl)-4-methyl-3-pyridinyl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 139350964
tert-butyl N-[1-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]piperidin-3-yl]carbamate
CID 134273165
3-chloro-4-[4-(2-cyclopropyl-4-pyridinyl)thiophen-2-yl]-N-methyl-N-methylsulfanylaniline
CID 154666184
2-tert-butyl-4-[5-[2-chloro-4-(2-methylpropylsulfonylmethyl)phenyl]-3-pyridinyl]pyridine
CID 158320630

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2-tert-butyl-4-pyridinyl)thiophen-2-yl]-3-chlorophenyl]-3-(4-hydroxycyclohexyl)propan-2-one?
The IUPAC name of 1-[4-[4-(2-tert-butyl-4-pyridinyl)thiophen-2-yl]-3-chlorophenyl]-3-(4-hydroxycyclohexyl)propan-2-one (CID 163954422) is 1-[4-[4-(2-tert-butyl-4-pyridinyl)thiophen-2-yl]-3-chlorophenyl]-3-(4-hydroxycyclohexyl)propan-2-one.
What is the SMILES notation for 1-[4-[4-(2-tert-butyl-4-pyridinyl)thiophen-2-yl]-3-chlorophenyl]-3-(4-hydroxycyclohexyl)propan-2-one?
The canonical SMILES for 1-[4-[4-(2-tert-butyl-4-pyridinyl)thiophen-2-yl]-3-chlorophenyl]-3-(4-hydroxycyclohexyl)propan-2-one is CC(C)(C)c1cc(-c2csc(-c3ccc(CC(=O)CC4CCC(O)CC4)cc3Cl)c2)ccn1.
What is the InChIKey of 1-[4-[4-(2-tert-butyl-4-pyridinyl)thiophen-2-yl]-3-chlorophenyl]-3-(4-hydroxycyclohexyl)propan-2-one?
The InChIKey is JNFSTCZELOIVRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClNO2S/c1-28(2,3)27-16-20(10-11-30-27)21-15-26(33-17-21)24-9-6-19(14-25(24)29)13-23(32)12-18-4-7-22(31)8-5-18/h6,9-11,14-18,22,31H,4-5,7-8,12-13H2,1-3H3.
What are the key properties of 1-[4-[4-(2-tert-butyl-4-pyridinyl)thiophen-2-yl]-3-chlorophenyl]-3-(4-hydroxycyclohexyl)propan-2-one?
1-[4-[4-(2-tert-butyl-4-pyridinyl)thiophen-2-yl]-3-chlorophenyl]-3-(4-hydroxycyclohexyl)propan-2-one has a molecular weight of 482.09 g/mol, XLogP of 7.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2-tert-butyl-4-pyridinyl)thiophen-2-yl]-3-chlorophenyl]-3-(4-hydroxycyclohexyl)propan-2-one is sourced from PubChem (CID 163954422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).