2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylanilino]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide

C20H21F3N4O3S — CID 112818346

IUPAC2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylanilino]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
SMILESCc1c(NCC(=O)NC(=O)NCC(F)(F)F)cccc1C(=O)N1CCc2sccc2C1
InChIInChI=1S/C20H21F3N4O3S/c1-12-14(18(29)27-7-5-16-13(10-27)6-8-31-16)3-2-4-15(12)24-9-17(28)26-19(30)25-11-20(21,22)23/h2-4,6,8,24H,5,7,9-11H2,1H3,(H2,25,26,28,30)
InChIKeyXBICYEPBNVGAEJ-UHFFFAOYSA-N
MW454.47 g/mol
LogP3.06
Rot. Bonds5

About 2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylanilino]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide

2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylanilino]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide (PubChem CID 112818346) has the molecular formula C20H21F3N4O3S and a molecular weight of 454.47 g/mol. Its IUPAC name is 2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylanilino]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylanilino]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
PubChem CID112818346
Molecular FormulaC20H21F3N4O3S
Molecular Weight454.47 g/mol
Exact Mass454.13
IUPAC Name2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylanilino]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
SMILESCc1c(NCC(=O)NC(=O)NCC(F)(F)F)cccc1C(=O)N1CCc2sccc2C1
InChIInChI=1S/C20H21F3N4O3S/c1-12-14(18(29)27-7-5-16-13(10-27)6-8-31-16)3-2-4-15(12)24-9-17(28)26-19(30)25-11-20(21,22)23/h2-4,6,8,24H,5,7,9-11H2,1H3,(H2,25,26,28,30)
InChIKeyXBICYEPBNVGAEJ-UHFFFAOYSA-N
XLogP3.06
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.47
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylanilino]-2-oxoethyl]prop-2-enamide
CID 166411576
3-amino-N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]propanamide;hydrochloride
CID 119278974
1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]-3-(2-methoxyethyl)urea
CID 71895876
N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]-3-[(2-phenylacetyl)amino]propanamide
CID 33301553
N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]-2-(3,4-dimethylphenoxy)acetamide
CID 33297727
N-[3-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylanilino]-3-oxopropyl]thiophene-2-carboxamide
CID 33297368
N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]-2-(pyridin-2-ylmethylsulfanyl)acetamide
CID 55826332
N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]benzenesulfonamide
CID 31812524
4-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylanilino]methyl]-3-fluorobenzonitrile
CID 112818340
N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]-2-oxo-1H-pyridine-3-carboxamide
CID 56807710
N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]-4-(3,4-dimethylphenyl)-4-oxobutanamide
CID 33304902
N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]-2-methylsulfanylpropanamide
CID 43078160

Frequently Asked Questions

What is the IUPAC name of 2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylanilino]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide?
The IUPAC name of 2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylanilino]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide (CID 112818346) is 2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylanilino]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide.
What is the SMILES notation for 2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylanilino]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide?
The canonical SMILES for 2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylanilino]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide is Cc1c(NCC(=O)NC(=O)NCC(F)(F)F)cccc1C(=O)N1CCc2sccc2C1.
What is the InChIKey of 2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylanilino]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide?
The InChIKey is XBICYEPBNVGAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O3S/c1-12-14(18(29)27-7-5-16-13(10-27)6-8-31-16)3-2-4-15(12)24-9-17(28)26-19(30)25-11-20(21,22)23/h2-4,6,8,24H,5,7,9-11H2,1H3,(H2,25,26,28,30).
What are the key properties of 2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylanilino]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide?
2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylanilino]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide has a molecular weight of 454.47 g/mol, XLogP of 3.06, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylanilino]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide is sourced from PubChem (CID 112818346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).