3-[4-[4-[2-chloro-4-(methylsulfanylamino)phenyl]thiophen-2-yl]-2-pyridinyl]-1-methoxy-2-methylbutan-2-ol

C22H25ClN2O2S2 — CID 166695759

IUPAC3-[4-[4-[2-chloro-4-(methylsulfanylamino)phenyl]thiophen-2-yl]-2-pyridinyl]-1-methoxy-2-methylbutan-2-ol
SMILESCOCC(C)(O)C(C)c1cc(-c2cc(-c3ccc(NSC)cc3Cl)cs2)ccn1
InChIInChI=1S/C22H25ClN2O2S2/c1-14(22(2,26)13-27-3)20-9-15(7-8-24-20)21-10-16(12-29-21)18-6-5-17(25-28-4)11-19(18)23/h5-12,14,25-26H,13H2,1-4H3
InChIKeyZWCJVOJRDOZDLQ-UHFFFAOYSA-N
MW449.04 g/mol
LogP6.32
Rot. Bonds8

About 3-[4-[4-[2-chloro-4-(methylsulfanylamino)phenyl]thiophen-2-yl]-2-pyridinyl]-1-methoxy-2-methylbutan-2-ol

3-[4-[4-[2-chloro-4-(methylsulfanylamino)phenyl]thiophen-2-yl]-2-pyridinyl]-1-methoxy-2-methylbutan-2-ol (PubChem CID 166695759) has the molecular formula C22H25ClN2O2S2 and a molecular weight of 449.04 g/mol. Its IUPAC name is 3-[4-[4-[2-chloro-4-(methylsulfanylamino)phenyl]thiophen-2-yl]-2-pyridinyl]-1-methoxy-2-methylbutan-2-ol.

Molecular Properties

Compound Name3-[4-[4-[2-chloro-4-(methylsulfanylamino)phenyl]thiophen-2-yl]-2-pyridinyl]-1-methoxy-2-methylbutan-2-ol
PubChem CID166695759
Molecular FormulaC22H25ClN2O2S2
Molecular Weight449.04 g/mol
Exact Mass448.10
IUPAC Name3-[4-[4-[2-chloro-4-(methylsulfanylamino)phenyl]thiophen-2-yl]-2-pyridinyl]-1-methoxy-2-methylbutan-2-ol
SMILESCOCC(C)(O)C(C)c1cc(-c2cc(-c3ccc(NSC)cc3Cl)cs2)ccn1
InChIInChI=1S/C22H25ClN2O2S2/c1-14(22(2,26)13-27-3)20-9-15(7-8-24-20)21-10-16(12-29-21)18-6-5-17(25-28-4)11-19(18)23/h5-12,14,25-26H,13H2,1-4H3
InChIKeyZWCJVOJRDOZDLQ-UHFFFAOYSA-N
XLogP6.32
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.04
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-chloro-4-[4-[2-(1,2-dihydroxy-2-methylpropyl)-4-pyridinyl]thiophen-2-yl]phenyl]methanesulfonamide
CID 154666153
propan-2-yl N-[3-chloro-4-[4-[2-(1-hydroxy-2-methylpropan-2-yl)-4-pyridinyl]thiophen-2-yl]phenyl]carbamate
CID 154666112
[2-[4-[5-[2-chloro-4-(propan-2-ylsulfamoylamino)phenyl]thiophen-3-yl]-2-pyridinyl]-2-methylpropyl] (2R)-2-amino-3-methylbutanoate
CID 162781923
[2-[4-[5-[2-chloro-4-(propan-2-ylsulfamoylamino)phenyl]thiophen-3-yl]-2-pyridinyl]-2-methylpropyl] 2-aminobutanoate
CID 162781929
[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-(3,3-difluoropyrrolidin-1-yl)methanone
CID 134273160
[3-chloro-4-[5-[2-(dimethylamino)-4-pyridinyl]thiophen-3-yl]phenyl]-piperidin-1-ylmethanone
CID 134273266
N-[3-chloro-4-[4-[2-[1-(fluoromethyl)cyclopropyl]-4-pyridinyl]thiophen-2-yl]phenyl]methanesulfonamide
CID 155040725
N-[3-chloro-4-[4-[2-[2-(3-hydroxyoxetan-3-yl)ethoxy]-4-pyridinyl]thiophen-2-yl]phenyl]methanesulfonamide
CID 154666195
methyl N-[4-[4-[(2S)-2,4-dimethyl-2-(methylamino)pentoxy]-1,3-benzothiazol-7-yl]-2-pyridinyl]carbamate
CID 145286323
[(3R)-3-aminopiperidin-1-yl]-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]methanone
CID 140844470
cyclopropyl 2-[3-chloro-4-[4-[2-(1-hydroxy-2-methylpropan-2-yl)-4-pyridinyl]thiophen-2-yl]phenyl]acetate
CID 163919104
N-[[3-chloro-4-(4-methylpyrimidin-2-yl)sulfanylphenyl]methyl]-2-methoxyethanamine
CID 81160485

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[2-chloro-4-(methylsulfanylamino)phenyl]thiophen-2-yl]-2-pyridinyl]-1-methoxy-2-methylbutan-2-ol?
The IUPAC name of 3-[4-[4-[2-chloro-4-(methylsulfanylamino)phenyl]thiophen-2-yl]-2-pyridinyl]-1-methoxy-2-methylbutan-2-ol (CID 166695759) is 3-[4-[4-[2-chloro-4-(methylsulfanylamino)phenyl]thiophen-2-yl]-2-pyridinyl]-1-methoxy-2-methylbutan-2-ol.
What is the SMILES notation for 3-[4-[4-[2-chloro-4-(methylsulfanylamino)phenyl]thiophen-2-yl]-2-pyridinyl]-1-methoxy-2-methylbutan-2-ol?
The canonical SMILES for 3-[4-[4-[2-chloro-4-(methylsulfanylamino)phenyl]thiophen-2-yl]-2-pyridinyl]-1-methoxy-2-methylbutan-2-ol is COCC(C)(O)C(C)c1cc(-c2cc(-c3ccc(NSC)cc3Cl)cs2)ccn1.
What is the InChIKey of 3-[4-[4-[2-chloro-4-(methylsulfanylamino)phenyl]thiophen-2-yl]-2-pyridinyl]-1-methoxy-2-methylbutan-2-ol?
The InChIKey is ZWCJVOJRDOZDLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O2S2/c1-14(22(2,26)13-27-3)20-9-15(7-8-24-20)21-10-16(12-29-21)18-6-5-17(25-28-4)11-19(18)23/h5-12,14,25-26H,13H2,1-4H3.
What are the key properties of 3-[4-[4-[2-chloro-4-(methylsulfanylamino)phenyl]thiophen-2-yl]-2-pyridinyl]-1-methoxy-2-methylbutan-2-ol?
3-[4-[4-[2-chloro-4-(methylsulfanylamino)phenyl]thiophen-2-yl]-2-pyridinyl]-1-methoxy-2-methylbutan-2-ol has a molecular weight of 449.04 g/mol, XLogP of 6.32, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[2-chloro-4-(methylsulfanylamino)phenyl]thiophen-2-yl]-2-pyridinyl]-1-methoxy-2-methylbutan-2-ol is sourced from PubChem (CID 166695759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).