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

C20H21N3O3S — CID 166411576

IUPACN-[2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylanilino]-2-oxoethyl]prop-2-enamide
SMILESC=CC(=O)NCC(=O)Nc1cccc(C(=O)N2CCc3sccc3C2)c1C
InChIInChI=1S/C20H21N3O3S/c1-3-18(24)21-11-19(25)22-16-6-4-5-15(13(16)2)20(26)23-9-7-17-14(12-23)8-10-27-17/h3-6,8,10H,1,7,9,11-12H2,2H3,(H,21,24)(H,22,25)
InChIKeyVAGULGSIQLVMHX-UHFFFAOYSA-N
MW383.47 g/mol
LogP2.50
Rot. Bonds5

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

N-[2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylanilino]-2-oxoethyl]prop-2-enamide (PubChem CID 166411576) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is N-[2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylanilino]-2-oxoethyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylanilino]-2-oxoethyl]prop-2-enamide
PubChem CID166411576
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC NameN-[2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylanilino]-2-oxoethyl]prop-2-enamide
SMILESC=CC(=O)NCC(=O)Nc1cccc(C(=O)N2CCc3sccc3C2)c1C
InChIInChI=1S/C20H21N3O3S/c1-3-18(24)21-11-19(25)22-16-6-4-5-15(13(16)2)20(26)23-9-7-17-14(12-23)8-10-27-17/h3-6,8,10H,1,7,9,11-12H2,2H3,(H,21,24)(H,22,25)
InChIKeyVAGULGSIQLVMHX-UHFFFAOYSA-N
XLogP2.50
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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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]-3-[(2-phenylacetyl)amino]propanamide
CID 33301553
1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]-3-(2-methoxyethyl)urea
CID 71895876
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]-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]-4-(3,4-dimethylphenyl)-4-oxobutanamide
CID 33304902
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]-2-(pyridin-2-ylmethylsulfanyl)acetamide
CID 55826332
N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]-2-methylsulfanylpropanamide
CID 43078160
4-chloro-N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]benzamide
CID 46542148
2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylanilino]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
CID 112818346
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

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylanilino]-2-oxoethyl]prop-2-enamide?
The IUPAC name of N-[2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylanilino]-2-oxoethyl]prop-2-enamide (CID 166411576) is N-[2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylanilino]-2-oxoethyl]prop-2-enamide.
What is the SMILES notation for N-[2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylanilino]-2-oxoethyl]prop-2-enamide?
The canonical SMILES for N-[2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylanilino]-2-oxoethyl]prop-2-enamide is C=CC(=O)NCC(=O)Nc1cccc(C(=O)N2CCc3sccc3C2)c1C.
What is the InChIKey of N-[2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylanilino]-2-oxoethyl]prop-2-enamide?
The InChIKey is VAGULGSIQLVMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-3-18(24)21-11-19(25)22-16-6-4-5-15(13(16)2)20(26)23-9-7-17-14(12-23)8-10-27-17/h3-6,8,10H,1,7,9,11-12H2,2H3,(H,21,24)(H,22,25).
What are the key properties of N-[2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylanilino]-2-oxoethyl]prop-2-enamide?
N-[2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylanilino]-2-oxoethyl]prop-2-enamide has a molecular weight of 383.47 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylanilino]-2-oxoethyl]prop-2-enamide is sourced from PubChem (CID 166411576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).