N-(3,4-dimethylphenyl)-4,6-dimethyl-3-(3-methylbutanoylamino)thieno[2,3-b]pyridine-2-carboxamide

C23H27N3O2S — CID 142762735

IUPACN-(3,4-dimethylphenyl)-4,6-dimethyl-3-(3-methylbutanoylamino)thieno[2,3-b]pyridine-2-carboxamide
SMILESCc1cc(C)c2c(NC(=O)CC(C)C)c(C(=O)Nc3ccc(C)c(C)c3)sc2n1
InChIInChI=1S/C23H27N3O2S/c1-12(2)9-18(27)26-20-19-15(5)10-16(6)24-23(19)29-21(20)22(28)25-17-8-7-13(3)14(4)11-17/h7-8,10-12H,9H2,1-6H3,(H,25,28)(H,26,27)
InChIKeyBCKFMFKKTPZDIU-UHFFFAOYSA-N
MW409.56 g/mol
LogP5.77
Rot. Bonds5

About N-(3,4-dimethylphenyl)-4,6-dimethyl-3-(3-methylbutanoylamino)thieno[2,3-b]pyridine-2-carboxamide

N-(3,4-dimethylphenyl)-4,6-dimethyl-3-(3-methylbutanoylamino)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 142762735) has the molecular formula C23H27N3O2S and a molecular weight of 409.56 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-4,6-dimethyl-3-(3-methylbutanoylamino)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-4,6-dimethyl-3-(3-methylbutanoylamino)thieno[2,3-b]pyridine-2-carboxamide
PubChem CID142762735
Molecular FormulaC23H27N3O2S
Molecular Weight409.56 g/mol
Exact Mass409.18
IUPAC NameN-(3,4-dimethylphenyl)-4,6-dimethyl-3-(3-methylbutanoylamino)thieno[2,3-b]pyridine-2-carboxamide
SMILESCc1cc(C)c2c(NC(=O)CC(C)C)c(C(=O)Nc3ccc(C)c(C)c3)sc2n1
InChIInChI=1S/C23H27N3O2S/c1-12(2)9-18(27)26-20-19-15(5)10-16(6)24-23(19)29-21(20)22(28)25-17-8-7-13(3)14(4)11-17/h7-8,10-12H,9H2,1-6H3,(H,25,28)(H,26,27)
InChIKeyBCKFMFKKTPZDIU-UHFFFAOYSA-N
XLogP5.77
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.56
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-4,6-dimethyl-3-(3-methylbutanoylamino)thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of N-(3,4-dimethylphenyl)-4,6-dimethyl-3-(3-methylbutanoylamino)thieno[2,3-b]pyridine-2-carboxamide (CID 142762735) is N-(3,4-dimethylphenyl)-4,6-dimethyl-3-(3-methylbutanoylamino)thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-4,6-dimethyl-3-(3-methylbutanoylamino)thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-4,6-dimethyl-3-(3-methylbutanoylamino)thieno[2,3-b]pyridine-2-carboxamide is Cc1cc(C)c2c(NC(=O)CC(C)C)c(C(=O)Nc3ccc(C)c(C)c3)sc2n1.
What is the InChIKey of N-(3,4-dimethylphenyl)-4,6-dimethyl-3-(3-methylbutanoylamino)thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is BCKFMFKKTPZDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2S/c1-12(2)9-18(27)26-20-19-15(5)10-16(6)24-23(19)29-21(20)22(28)25-17-8-7-13(3)14(4)11-17/h7-8,10-12H,9H2,1-6H3,(H,25,28)(H,26,27).
What are the key properties of N-(3,4-dimethylphenyl)-4,6-dimethyl-3-(3-methylbutanoylamino)thieno[2,3-b]pyridine-2-carboxamide?
N-(3,4-dimethylphenyl)-4,6-dimethyl-3-(3-methylbutanoylamino)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 409.56 g/mol, XLogP of 5.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-4,6-dimethyl-3-(3-methylbutanoylamino)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 142762735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).