4,6-dimethyl-3-[(4-methylbenzoyl)amino]-N-prop-2-enylthieno[2,3-b]pyridine-2-carboxamide

C21H21N3O2S — CID 4919131

IUPAC4,6-dimethyl-3-[(4-methylbenzoyl)amino]-N-prop-2-enylthieno[2,3-b]pyridine-2-carboxamide
SMILESC=CCNC(=O)c1sc2nc(C)cc(C)c2c1NC(=O)c1ccc(C)cc1
InChIInChI=1S/C21H21N3O2S/c1-5-10-22-20(26)18-17(16-13(3)11-14(4)23-21(16)27-18)24-19(25)15-8-6-12(2)7-9-15/h5-9,11H,1,10H2,2-4H3,(H,22,26)(H,24,25)
InChIKeyRGGOHDIBHNHVNI-UHFFFAOYSA-N
MW379.49 g/mol
LogP4.39
Rot. Bonds5

About 4,6-dimethyl-3-[(4-methylbenzoyl)amino]-N-prop-2-enylthieno[2,3-b]pyridine-2-carboxamide

4,6-dimethyl-3-[(4-methylbenzoyl)amino]-N-prop-2-enylthieno[2,3-b]pyridine-2-carboxamide (PubChem CID 4919131) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is 4,6-dimethyl-3-[(4-methylbenzoyl)amino]-N-prop-2-enylthieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name4,6-dimethyl-3-[(4-methylbenzoyl)amino]-N-prop-2-enylthieno[2,3-b]pyridine-2-carboxamide
PubChem CID4919131
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC Name4,6-dimethyl-3-[(4-methylbenzoyl)amino]-N-prop-2-enylthieno[2,3-b]pyridine-2-carboxamide
SMILESC=CCNC(=O)c1sc2nc(C)cc(C)c2c1NC(=O)c1ccc(C)cc1
InChIInChI=1S/C21H21N3O2S/c1-5-10-22-20(26)18-17(16-13(3)11-14(4)23-21(16)27-18)24-19(25)15-8-6-12(2)7-9-15/h5-9,11H,1,10H2,2-4H3,(H,22,26)(H,24,25)
InChIKeyRGGOHDIBHNHVNI-UHFFFAOYSA-N
XLogP4.39
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4,6-dimethyl-2-(morpholine-4-carbonyl)thieno[2,3-b]pyridin-3-yl]-4-fluorobenzamide
CID 17446260
N-[4,6-dimethyl-2-(morpholine-4-carbonyl)thieno[2,3-b]pyridin-3-yl]-4-ethoxybenzamide
CID 51110981
ethyl 4,6-dimethyl-3-[(3-phenoxybenzoyl)amino]thieno[2,3-b]pyridine-2-carboxylate
CID 2373730
4,6-dimethyl-3-[[(E)-3-phenylprop-2-enoyl]amino]-N,N-bis(prop-2-enyl)thieno[2,3-b]pyridine-2-carboxamide
CID 5302623
3-amino-4-(4-methylphenyl)-6-phenyl-N-prop-2-enylthieno[2,3-b]pyridine-2-carboxamide
CID 23997932
ethyl 4,6-dimethyl-3-[(3-methylsulfonylbenzoyl)amino]thieno[2,3-b]pyridine-2-carboxylate
CID 40952135
N-(3,4-dimethylphenyl)-4,6-dimethyl-3-(3-methylbutanoylamino)thieno[2,3-b]pyridine-2-carboxamide
CID 142762735
ethyl 3-(ethoxycarbonylamino)-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate
CID 10358756
N-prop-2-enyl-4-[4-(prop-2-enylcarbamoyl)phenyl]benzamide
CID 3714314
N-[2-[butylamino(phenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridin-3-yl]benzamide
CID 16761885
3-amino-4,6-dimethyl-N-prop-2-enylthieno[3,2-c]pyridine-2-carboxamide
CID 81052779
N-[2-(3,4-dimethoxyphenyl)ethyl]-4,6-dimethyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide
CID 155277619

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-3-[(4-methylbenzoyl)amino]-N-prop-2-enylthieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 4,6-dimethyl-3-[(4-methylbenzoyl)amino]-N-prop-2-enylthieno[2,3-b]pyridine-2-carboxamide (CID 4919131) is 4,6-dimethyl-3-[(4-methylbenzoyl)amino]-N-prop-2-enylthieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 4,6-dimethyl-3-[(4-methylbenzoyl)amino]-N-prop-2-enylthieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 4,6-dimethyl-3-[(4-methylbenzoyl)amino]-N-prop-2-enylthieno[2,3-b]pyridine-2-carboxamide is C=CCNC(=O)c1sc2nc(C)cc(C)c2c1NC(=O)c1ccc(C)cc1.
What is the InChIKey of 4,6-dimethyl-3-[(4-methylbenzoyl)amino]-N-prop-2-enylthieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is RGGOHDIBHNHVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S/c1-5-10-22-20(26)18-17(16-13(3)11-14(4)23-21(16)27-18)24-19(25)15-8-6-12(2)7-9-15/h5-9,11H,1,10H2,2-4H3,(H,22,26)(H,24,25).
What are the key properties of 4,6-dimethyl-3-[(4-methylbenzoyl)amino]-N-prop-2-enylthieno[2,3-b]pyridine-2-carboxamide?
4,6-dimethyl-3-[(4-methylbenzoyl)amino]-N-prop-2-enylthieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 379.49 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-3-[(4-methylbenzoyl)amino]-N-prop-2-enylthieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 4919131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).