2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone

C25H25N3O2S — CID 16599411

IUPAC2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc(C2CC(c3ccccc3)=NN2C(=O)CN2CCc3sccc3C2)cc1
InChIInChI=1S/C25H25N3O2S/c1-30-21-9-7-19(8-10-21)23-15-22(18-5-3-2-4-6-18)26-28(23)25(29)17-27-13-11-24-20(16-27)12-14-31-24/h2-10,12,14,23H,11,13,15-17H2,1H3
InChIKeyFZXNBAIYGZONPI-UHFFFAOYSA-N
MW431.56 g/mol
LogP4.49
Rot. Bonds5

About 2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone

2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 16599411) has the molecular formula C25H25N3O2S and a molecular weight of 431.56 g/mol. Its IUPAC name is 2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID16599411
Molecular FormulaC25H25N3O2S
Molecular Weight431.56 g/mol
Exact Mass431.17
IUPAC Name2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc(C2CC(c3ccccc3)=NN2C(=O)CN2CCc3sccc3C2)cc1
InChIInChI=1S/C25H25N3O2S/c1-30-21-9-7-19(8-10-21)23-15-22(18-5-3-2-4-6-18)26-28(23)25(29)17-27-13-11-24-20(16-27)12-14-31-24/h2-10,12,14,23H,11,13,15-17H2,1H3
InChIKeyFZXNBAIYGZONPI-UHFFFAOYSA-N
XLogP4.49
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 93226788
1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 2960227
1-[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 7819835
4-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1118091
1-[(3R)-5-(2-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 93226743
2-(benzenesulfonyl)-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 112779771
2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[5-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 46153897
1-[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-phenylpiperidine-4-carboxamide
CID 41184114
1-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
CID 2953411
1-(2,3-dihydroindol-1-yl)-4-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]butane-1,4-dione
CID 41183125
1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-pyrimidin-2-ylsulfanylethanone
CID 7689315
2-[4-[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazin-1-yl]-N-prop-2-enylacetamide
CID 34921074

Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone (CID 16599411) is 2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone is COc1ccc(C2CC(c3ccccc3)=NN2C(=O)CN2CCc3sccc3C2)cc1.
What is the InChIKey of 2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is FZXNBAIYGZONPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2S/c1-30-21-9-7-19(8-10-21)23-15-22(18-5-3-2-4-6-18)26-28(23)25(29)17-27-13-11-24-20(16-27)12-14-31-24/h2-10,12,14,23H,11,13,15-17H2,1H3.
What are the key properties of 2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 431.56 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 16599411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).