4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxo-N-[3-(pyrazol-1-ylmethyl)phenyl]butanamide

C21H22N4O2S — CID 55872616

IUPAC4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxo-N-[3-(pyrazol-1-ylmethyl)phenyl]butanamide
SMILESO=C(CCC(=O)N1CCc2sccc2C1)Nc1cccc(Cn2cccn2)c1
InChIInChI=1S/C21H22N4O2S/c26-20(5-6-21(27)24-11-7-19-17(15-24)8-12-28-19)23-18-4-1-3-16(13-18)14-25-10-2-9-22-25/h1-4,8-10,12-13H,5-7,11,14-15H2,(H,23,26)
InChIKeyBMBWMQFDYPAVRY-UHFFFAOYSA-N
MW394.50 g/mol
LogP3.30
Rot. Bonds6

About 4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxo-N-[3-(pyrazol-1-ylmethyl)phenyl]butanamide

4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxo-N-[3-(pyrazol-1-ylmethyl)phenyl]butanamide (PubChem CID 55872616) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is 4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxo-N-[3-(pyrazol-1-ylmethyl)phenyl]butanamide.

Molecular Properties

Compound Name4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxo-N-[3-(pyrazol-1-ylmethyl)phenyl]butanamide
PubChem CID55872616
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Name4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxo-N-[3-(pyrazol-1-ylmethyl)phenyl]butanamide
SMILESO=C(CCC(=O)N1CCc2sccc2C1)Nc1cccc(Cn2cccn2)c1
InChIInChI=1S/C21H22N4O2S/c26-20(5-6-21(27)24-11-7-19-17(15-24)8-12-28-19)23-18-4-1-3-16(13-18)14-25-10-2-9-22-25/h1-4,8-10,12-13H,5-7,11,14-15H2,(H,23,26)
InChIKeyBMBWMQFDYPAVRY-UHFFFAOYSA-N
XLogP3.30
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxo-N-[3-(pyrrolidine-1-carbonyl)phenyl]butanamide
CID 55872850
3-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]amino]-N-(3-fluorophenyl)benzamide
CID 55888504
4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-[3-(2-methoxyethoxy)phenyl]-4-oxobutanamide
CID 55902295
4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxo-N-(4-phenylphenyl)butanamide
CID 52694536
4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-(4-ethoxyphenyl)-4-oxobutanamide
CID 55883129
4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxo-N-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)butanamide
CID 55873910
2-amino-N-[3-(pyrazol-1-ylmethyl)phenyl]acetamide
CID 43697313
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(3-ethylanilino)ethanone
CID 43388508
N-[(3-chlorophenyl)methyl]-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanamide
CID 55884421
3-pyrazol-1-yl-N-[3-(pyrrolidin-1-ylmethyl)phenyl]propanamide
CID 46339350
N-[4-(difluoromethoxy)-3-fluorophenyl]-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanamide
CID 87026066
4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-(4-methyl-1,2-oxazol-3-yl)-4-oxobutanamide
CID 136516596

Frequently Asked Questions

What is the IUPAC name of 4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxo-N-[3-(pyrazol-1-ylmethyl)phenyl]butanamide?
The IUPAC name of 4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxo-N-[3-(pyrazol-1-ylmethyl)phenyl]butanamide (CID 55872616) is 4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxo-N-[3-(pyrazol-1-ylmethyl)phenyl]butanamide.
What is the SMILES notation for 4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxo-N-[3-(pyrazol-1-ylmethyl)phenyl]butanamide?
The canonical SMILES for 4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxo-N-[3-(pyrazol-1-ylmethyl)phenyl]butanamide is O=C(CCC(=O)N1CCc2sccc2C1)Nc1cccc(Cn2cccn2)c1.
What is the InChIKey of 4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxo-N-[3-(pyrazol-1-ylmethyl)phenyl]butanamide?
The InChIKey is BMBWMQFDYPAVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c26-20(5-6-21(27)24-11-7-19-17(15-24)8-12-28-19)23-18-4-1-3-16(13-18)14-25-10-2-9-22-25/h1-4,8-10,12-13H,5-7,11,14-15H2,(H,23,26).
What are the key properties of 4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxo-N-[3-(pyrazol-1-ylmethyl)phenyl]butanamide?
4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxo-N-[3-(pyrazol-1-ylmethyl)phenyl]butanamide has a molecular weight of 394.50 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxo-N-[3-(pyrazol-1-ylmethyl)phenyl]butanamide is sourced from PubChem (CID 55872616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).