1-(2-chloro-6-methoxythieno[2,3-b]pyridin-5-yl)-4-(dimethylamino)-2-(3-fluorophenyl)-1-phenylbutan-2-ol

C26H26ClFN2O2S — CID 141430733

IUPAC1-(2-chloro-6-methoxythieno[2,3-b]pyridin-5-yl)-4-(dimethylamino)-2-(3-fluorophenyl)-1-phenylbutan-2-ol
SMILESCOc1nc2sc(Cl)cc2cc1C(c1ccccc1)C(O)(CCN(C)C)c1cccc(F)c1
InChIInChI=1S/C26H26ClFN2O2S/c1-30(2)13-12-26(31,19-10-7-11-20(28)16-19)23(17-8-5-4-6-9-17)21-14-18-15-22(27)33-25(18)29-24(21)32-3/h4-11,14-16,23,31H,12-13H2,1-3H3
InChIKeyBQSCRYOEFDORRY-UHFFFAOYSA-N
MW485.02 g/mol
LogP6.07
Rot. Bonds8

About 1-(2-chloro-6-methoxythieno[2,3-b]pyridin-5-yl)-4-(dimethylamino)-2-(3-fluorophenyl)-1-phenylbutan-2-ol

1-(2-chloro-6-methoxythieno[2,3-b]pyridin-5-yl)-4-(dimethylamino)-2-(3-fluorophenyl)-1-phenylbutan-2-ol (PubChem CID 141430733) has the molecular formula C26H26ClFN2O2S and a molecular weight of 485.02 g/mol. Its IUPAC name is 1-(2-chloro-6-methoxythieno[2,3-b]pyridin-5-yl)-4-(dimethylamino)-2-(3-fluorophenyl)-1-phenylbutan-2-ol.

Molecular Properties

Compound Name1-(2-chloro-6-methoxythieno[2,3-b]pyridin-5-yl)-4-(dimethylamino)-2-(3-fluorophenyl)-1-phenylbutan-2-ol
PubChem CID141430733
Molecular FormulaC26H26ClFN2O2S
Molecular Weight485.02 g/mol
Exact Mass484.14
IUPAC Name1-(2-chloro-6-methoxythieno[2,3-b]pyridin-5-yl)-4-(dimethylamino)-2-(3-fluorophenyl)-1-phenylbutan-2-ol
SMILESCOc1nc2sc(Cl)cc2cc1C(c1ccccc1)C(O)(CCN(C)C)c1cccc(F)c1
InChIInChI=1S/C26H26ClFN2O2S/c1-30(2)13-12-26(31,19-10-7-11-20(28)16-19)23(17-8-5-4-6-9-17)21-14-18-15-22(27)33-25(18)29-24(21)32-3/h4-11,14-16,23,31H,12-13H2,1-3H3
InChIKeyBQSCRYOEFDORRY-UHFFFAOYSA-N
XLogP6.07
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.02
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(dimethylamino)-1-(2-methoxy-5-phenyl-3-pyridinyl)-1,2-diphenylbutan-2-ol;ethane
CID 144997558
(1S,2S)-4-(dimethylamino)-1-(2-methoxyquinolin-3-yl)-2-naphthalen-1-yl-1-phenylbutan-2-ol
CID 124581629
1-[5-(3,4-difluorophenyl)-2-methoxy-3-pyridinyl]-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol
CID 118672049
(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(4-iodophenyl)-1-phenylbutan-2-ol
CID 151186743
1-(7-bromo-2-methoxy-7H-cyclohepta[b]pyridin-3-yl)-4-(dimethylamino)-1,2-diphenylbutan-2-ol
CID 142854962
1-(8-bromo-2-methoxyquinolin-3-yl)-2-(2,3-difluorophenyl)-4-(dimethylamino)-1-phenylbutan-2-ol
CID 67041285
CID 88964570
CID 88964570
4-(dimethylamino)-1-[5-(furan-3-yl)-2-methoxy-3-pyridinyl]-2-naphthalen-1-yl-1-phenylbutan-2-ol
CID 129135248
5-[4-(dimethylamino)-2-hydroxy-2-naphthalen-1-yl-1-phenylbutyl]-6-methoxypyridine-3-carbaldehyde
CID 118671827
1-(7-bromo-3-methoxynaphthalen-2-yl)-1-(4-chlorophenyl)-4-(dimethylamino)-2-phenylbutan-2-ol
CID 54670804
(1R,2S)-1-(4-chlorophenyl)-2-(2,4-difluorophenyl)-4-(dimethylamino)-1-(3-methoxynaphthalen-2-yl)butan-2-ol
CID 166606465
2-benzyl-4-(dimethylamino)-1-(2-methoxy-5-phenyl-3-pyridinyl)-1-phenylbutan-2-ol
CID 118671848

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-methoxythieno[2,3-b]pyridin-5-yl)-4-(dimethylamino)-2-(3-fluorophenyl)-1-phenylbutan-2-ol?
The IUPAC name of 1-(2-chloro-6-methoxythieno[2,3-b]pyridin-5-yl)-4-(dimethylamino)-2-(3-fluorophenyl)-1-phenylbutan-2-ol (CID 141430733) is 1-(2-chloro-6-methoxythieno[2,3-b]pyridin-5-yl)-4-(dimethylamino)-2-(3-fluorophenyl)-1-phenylbutan-2-ol.
What is the SMILES notation for 1-(2-chloro-6-methoxythieno[2,3-b]pyridin-5-yl)-4-(dimethylamino)-2-(3-fluorophenyl)-1-phenylbutan-2-ol?
The canonical SMILES for 1-(2-chloro-6-methoxythieno[2,3-b]pyridin-5-yl)-4-(dimethylamino)-2-(3-fluorophenyl)-1-phenylbutan-2-ol is COc1nc2sc(Cl)cc2cc1C(c1ccccc1)C(O)(CCN(C)C)c1cccc(F)c1.
What is the InChIKey of 1-(2-chloro-6-methoxythieno[2,3-b]pyridin-5-yl)-4-(dimethylamino)-2-(3-fluorophenyl)-1-phenylbutan-2-ol?
The InChIKey is BQSCRYOEFDORRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN2O2S/c1-30(2)13-12-26(31,19-10-7-11-20(28)16-19)23(17-8-5-4-6-9-17)21-14-18-15-22(27)33-25(18)29-24(21)32-3/h4-11,14-16,23,31H,12-13H2,1-3H3.
What are the key properties of 1-(2-chloro-6-methoxythieno[2,3-b]pyridin-5-yl)-4-(dimethylamino)-2-(3-fluorophenyl)-1-phenylbutan-2-ol?
1-(2-chloro-6-methoxythieno[2,3-b]pyridin-5-yl)-4-(dimethylamino)-2-(3-fluorophenyl)-1-phenylbutan-2-ol has a molecular weight of 485.02 g/mol, XLogP of 6.07, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6-methoxythieno[2,3-b]pyridin-5-yl)-4-(dimethylamino)-2-(3-fluorophenyl)-1-phenylbutan-2-ol is sourced from PubChem (CID 141430733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).