4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-[(2-nitrophenyl)methyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide

C20H20F3N3O4S — CID 55873967

IUPAC4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-[(2-nitrophenyl)methyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide
SMILESO=C(CCC(=O)N(Cc1ccccc1[N+](=O)[O-])CC(F)(F)F)N1CCc2sccc2C1
InChIInChI=1S/C20H20F3N3O4S/c21-20(22,23)13-25(11-14-3-1-2-4-16(14)26(29)30)19(28)6-5-18(27)24-9-7-17-15(12-24)8-10-31-17/h1-4,8,10H,5-7,9,11-13H2
InChIKeyDFJOKMAUKRFNDV-UHFFFAOYSA-N
MW455.46 g/mol
LogP3.91
Rot. Bonds7

About 4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-[(2-nitrophenyl)methyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide

4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-[(2-nitrophenyl)methyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 55873967) has the molecular formula C20H20F3N3O4S and a molecular weight of 455.46 g/mol. Its IUPAC name is 4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-[(2-nitrophenyl)methyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

Compound Name4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-[(2-nitrophenyl)methyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide
PubChem CID55873967
Molecular FormulaC20H20F3N3O4S
Molecular Weight455.46 g/mol
Exact Mass455.11
IUPAC Name4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-[(2-nitrophenyl)methyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide
SMILESO=C(CCC(=O)N(Cc1ccccc1[N+](=O)[O-])CC(F)(F)F)N1CCc2sccc2C1
InChIInChI=1S/C20H20F3N3O4S/c21-20(22,23)13-25(11-14-3-1-2-4-16(14)26(29)30)19(28)6-5-18(27)24-9-7-17-15(12-24)8-10-31-17/h1-4,8,10H,5-7,9,11-13H2
InChIKeyDFJOKMAUKRFNDV-UHFFFAOYSA-N
XLogP3.91
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.46
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-[(2-nitrophenyl)methyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(2-nitrophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 3041301
4-(5-methylthiophen-2-yl)-N-[(2-nitrophenyl)methyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide
CID 55762461
4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-(2-hydroxy-2-methylpropyl)-N-methyl-4-oxobutanamide
CID 111543350
N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-2-(2-nitrophenyl)acetamide
CID 60569299
N-(2-aminoethyl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxo-N-(2-phenylethyl)butanamide;hydrochloride
CID 120886789
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-hydroxyphenyl)ethanone
CID 78990761
3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)propanamide
CID 55664217
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 55664792
2-(3-methyl-2,4-dioxopyrimidin-1-yl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 55762365
N-[(2-nitrophenyl)methyl]-3-(1-phenylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)propanamide
CID 55762432
N-(3-chloro-4-fluorophenyl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-[(3-methylthiophen-2-yl)methyl]-4-oxobutanamide
CID 112844890
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
CID 56816880

Frequently Asked Questions

What is the IUPAC name of 4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-[(2-nitrophenyl)methyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide?
The IUPAC name of 4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-[(2-nitrophenyl)methyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide (CID 55873967) is 4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-[(2-nitrophenyl)methyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide.
What is the SMILES notation for 4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-[(2-nitrophenyl)methyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide?
The canonical SMILES for 4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-[(2-nitrophenyl)methyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide is O=C(CCC(=O)N(Cc1ccccc1[N+](=O)[O-])CC(F)(F)F)N1CCc2sccc2C1.
What is the InChIKey of 4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-[(2-nitrophenyl)methyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide?
The InChIKey is DFJOKMAUKRFNDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O4S/c21-20(22,23)13-25(11-14-3-1-2-4-16(14)26(29)30)19(28)6-5-18(27)24-9-7-17-15(12-24)8-10-31-17/h1-4,8,10H,5-7,9,11-13H2.
What are the key properties of 4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-[(2-nitrophenyl)methyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide?
4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-[(2-nitrophenyl)methyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 455.46 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 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)-N-[(2-nitrophenyl)methyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 55873967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).