N-[2-[butylamino(phenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridin-3-yl]benzamide

C27H29N3OS — CID 16761885

IUPACN-[2-[butylamino(phenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridin-3-yl]benzamide
SMILESCCCCNC(c1ccccc1)c1sc2nc(C)cc(C)c2c1NC(=O)c1ccccc1
InChIInChI=1S/C27H29N3OS/c1-4-5-16-28-23(20-12-8-6-9-13-20)25-24(30-26(31)21-14-10-7-11-15-21)22-18(2)17-19(3)29-27(22)32-25/h6-15,17,23,28H,4-5,16H2,1-3H3,(H,30,31)
InChIKeyQFPROSYDZYVJDI-UHFFFAOYSA-N
MW443.62 g/mol
LogP6.64
Rot. Bonds8

About N-[2-[butylamino(phenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridin-3-yl]benzamide

N-[2-[butylamino(phenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridin-3-yl]benzamide (PubChem CID 16761885) has the molecular formula C27H29N3OS and a molecular weight of 443.62 g/mol. Its IUPAC name is N-[2-[butylamino(phenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridin-3-yl]benzamide.

Molecular Properties

Compound NameN-[2-[butylamino(phenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridin-3-yl]benzamide
PubChem CID16761885
Molecular FormulaC27H29N3OS
Molecular Weight443.62 g/mol
Exact Mass443.20
IUPAC NameN-[2-[butylamino(phenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridin-3-yl]benzamide
SMILESCCCCNC(c1ccccc1)c1sc2nc(C)cc(C)c2c1NC(=O)c1ccccc1
InChIInChI=1S/C27H29N3OS/c1-4-5-16-28-23(20-12-8-6-9-13-20)25-24(30-26(31)21-14-10-7-11-15-21)22-18(2)17-19(3)29-27(22)32-25/h6-15,17,23,28H,4-5,16H2,1-3H3,(H,30,31)
InChIKeyQFPROSYDZYVJDI-UHFFFAOYSA-N
XLogP6.64
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.62
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4,6-dimethyl-3-[(3-phenoxybenzoyl)amino]thieno[2,3-b]pyridine-2-carboxylate
CID 2373730
N-[2-[(S)-hydroxy(phenyl)methyl]-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-3-yl]-4-methoxybenzamide
CID 25285763
N-(4,6-dimethylthieno[2,3-b]pyridin-3-yl)benzamide
CID 23912881
N-[3-[(R)-[(4,6-dimethylpyrimidin-2-yl)amino]-phenylmethyl]-5-ethylthiophen-2-yl]benzamide
CID 93064873
4,6-dimethyl-3-[(4-methylbenzoyl)amino]-N-prop-2-enylthieno[2,3-b]pyridine-2-carboxamide
CID 4919131
N-[2-[hydroxy(phenyl)methyl]-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-3-yl]-2-methoxybenzamide
CID 5304203
N-[2-(4-cyanophenyl)-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-3-yl]benzamide
CID 42648368
N-ethyl-4,6-dimethyl-3-phenylthieno[2,3-b]pyridine-2-carboxamide
CID 121479838
N-[4,6-dimethyl-2-(morpholine-4-carbonyl)thieno[2,3-b]pyridin-3-yl]-4-ethoxybenzamide
CID 51110981
N-[4-butyl-5-(2-nitro-1-phenylethyl)-1,3-thiazol-2-yl]benzamide
CID 174704387
N-[2-(N-butyl-C-phenylcarbonimidoyl)-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-3-yl]-4-nitrobenzamide
CID 16761605
N-[2-benzamido-6-(butylamino)pyrimidin-4-yl]benzamide
CID 58205178

Frequently Asked Questions

What is the IUPAC name of N-[2-[butylamino(phenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridin-3-yl]benzamide?
The IUPAC name of N-[2-[butylamino(phenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridin-3-yl]benzamide (CID 16761885) is N-[2-[butylamino(phenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridin-3-yl]benzamide.
What is the SMILES notation for N-[2-[butylamino(phenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridin-3-yl]benzamide?
The canonical SMILES for N-[2-[butylamino(phenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridin-3-yl]benzamide is CCCCNC(c1ccccc1)c1sc2nc(C)cc(C)c2c1NC(=O)c1ccccc1.
What is the InChIKey of N-[2-[butylamino(phenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridin-3-yl]benzamide?
The InChIKey is QFPROSYDZYVJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3OS/c1-4-5-16-28-23(20-12-8-6-9-13-20)25-24(30-26(31)21-14-10-7-11-15-21)22-18(2)17-19(3)29-27(22)32-25/h6-15,17,23,28H,4-5,16H2,1-3H3,(H,30,31).
What are the key properties of N-[2-[butylamino(phenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridin-3-yl]benzamide?
N-[2-[butylamino(phenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridin-3-yl]benzamide has a molecular weight of 443.62 g/mol, XLogP of 6.64, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[butylamino(phenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridin-3-yl]benzamide is sourced from PubChem (CID 16761885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).