N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]-4-(3,4-dimethylphenyl)-4-oxobutanamide

C27H28N2O3S — CID 33304902

IUPACN-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]-4-(3,4-dimethylphenyl)-4-oxobutanamide
SMILESCc1ccc(C(=O)CCC(=O)Nc2cccc(C(=O)N3CCc4sccc4C3)c2C)cc1C
InChIInChI=1S/C27H28N2O3S/c1-17-7-8-20(15-18(17)2)24(30)9-10-26(31)28-23-6-4-5-22(19(23)3)27(32)29-13-11-25-21(16-29)12-14-33-25/h4-8,12,14-15H,9-11,13,16H2,1-3H3,(H,28,31)
InChIKeyGQPCISJXTGCIPU-UHFFFAOYSA-N
MW460.60 g/mol
LogP5.47
Rot. Bonds6

About N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]-4-(3,4-dimethylphenyl)-4-oxobutanamide

N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]-4-(3,4-dimethylphenyl)-4-oxobutanamide (PubChem CID 33304902) has the molecular formula C27H28N2O3S and a molecular weight of 460.60 g/mol. Its IUPAC name is N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]-4-(3,4-dimethylphenyl)-4-oxobutanamide.

Molecular Properties

Compound NameN-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]-4-(3,4-dimethylphenyl)-4-oxobutanamide
PubChem CID33304902
Molecular FormulaC27H28N2O3S
Molecular Weight460.60 g/mol
Exact Mass460.18
IUPAC NameN-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]-4-(3,4-dimethylphenyl)-4-oxobutanamide
SMILESCc1ccc(C(=O)CCC(=O)Nc2cccc(C(=O)N3CCc4sccc4C3)c2C)cc1C
InChIInChI=1S/C27H28N2O3S/c1-17-7-8-20(15-18(17)2)24(30)9-10-26(31)28-23-6-4-5-22(19(23)3)27(32)29-13-11-25-21(16-29)12-14-33-25/h4-8,12,14-15H,9-11,13,16H2,1-3H3,(H,28,31)
InChIKeyGQPCISJXTGCIPU-UHFFFAOYSA-N
XLogP5.47
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.60
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]propanamide;hydrochloride
CID 119278974
N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]-2-(3,4-dimethylphenoxy)acetamide
CID 33297727
N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]-3-[(2-phenylacetyl)amino]propanamide
CID 33301553
N-[3-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylanilino]-3-oxopropyl]thiophene-2-carboxamide
CID 33297368
4-chloro-N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]benzamide
CID 46542148
N-[2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylanilino]-2-oxoethyl]prop-2-enamide
CID 166411576
N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propanamide
CID 33304130
3-acetamido-N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]benzamide
CID 33301260
N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]-4-(1,2,4-triazol-1-yl)butanamide
CID 78904536
N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]-3-(3-ethyl-2-oxobenzimidazol-1-yl)propanamide
CID 33301278
N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]-2-(pyridin-2-ylmethylsulfanyl)acetamide
CID 55826332
1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]-3-(2-methoxyethyl)urea
CID 71895876

Frequently Asked Questions

What is the IUPAC name of N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]-4-(3,4-dimethylphenyl)-4-oxobutanamide?
The IUPAC name of N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]-4-(3,4-dimethylphenyl)-4-oxobutanamide (CID 33304902) is N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]-4-(3,4-dimethylphenyl)-4-oxobutanamide.
What is the SMILES notation for N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]-4-(3,4-dimethylphenyl)-4-oxobutanamide?
The canonical SMILES for N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]-4-(3,4-dimethylphenyl)-4-oxobutanamide is Cc1ccc(C(=O)CCC(=O)Nc2cccc(C(=O)N3CCc4sccc4C3)c2C)cc1C.
What is the InChIKey of N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]-4-(3,4-dimethylphenyl)-4-oxobutanamide?
The InChIKey is GQPCISJXTGCIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O3S/c1-17-7-8-20(15-18(17)2)24(30)9-10-26(31)28-23-6-4-5-22(19(23)3)27(32)29-13-11-25-21(16-29)12-14-33-25/h4-8,12,14-15H,9-11,13,16H2,1-3H3,(H,28,31).
What are the key properties of N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]-4-(3,4-dimethylphenyl)-4-oxobutanamide?
N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]-4-(3,4-dimethylphenyl)-4-oxobutanamide has a molecular weight of 460.60 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]-4-(3,4-dimethylphenyl)-4-oxobutanamide is sourced from PubChem (CID 33304902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).