N-[1-(1-benzothiophen-5-ylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide

C22H24N2O3S — CID 55479251

IUPACN-[1-(1-benzothiophen-5-ylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NC(C(=O)Nc2ccc3sccc3c2)C(C)C)cc1
InChIInChI=1S/C22H24N2O3S/c1-4-27-18-8-5-15(6-9-18)21(25)24-20(14(2)3)22(26)23-17-7-10-19-16(13-17)11-12-28-19/h5-14,20H,4H2,1-3H3,(H,23,26)(H,24,25)
InChIKeyIDDFDQFSSMWSHF-UHFFFAOYSA-N
MW396.51 g/mol
LogP4.69
Rot. Bonds7

About N-[1-(1-benzothiophen-5-ylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide

N-[1-(1-benzothiophen-5-ylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide (PubChem CID 55479251) has the molecular formula C22H24N2O3S and a molecular weight of 396.51 g/mol. Its IUPAC name is N-[1-(1-benzothiophen-5-ylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide.

Molecular Properties

Compound NameN-[1-(1-benzothiophen-5-ylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
PubChem CID55479251
Molecular FormulaC22H24N2O3S
Molecular Weight396.51 g/mol
Exact Mass396.15
IUPAC NameN-[1-(1-benzothiophen-5-ylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NC(C(=O)Nc2ccc3sccc3c2)C(C)C)cc1
InChIInChI=1S/C22H24N2O3S/c1-4-27-18-8-5-15(6-9-18)21(25)24-20(14(2)3)22(26)23-17-7-10-19-16(13-17)11-12-28-19/h5-14,20H,4H2,1-3H3,(H,23,26)(H,24,25)
InChIKeyIDDFDQFSSMWSHF-UHFFFAOYSA-N
XLogP4.69
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-benzothiophen-5-yl)-4-ethoxybenzamide
CID 23796811
4-ethoxy-N-[3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]benzamide
CID 55334963
N-[1-(3-chloro-4-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 78630333
N-[1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 6915217
4-ethoxy-N-[(2S)-3-methyl-1-[(2-methyl-1,3-benzoxazol-5-yl)amino]-1-oxobutan-2-yl]benzamide
CID 34747353
N-[(2R)-1-(3-cyanoanilino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 40742445
N-[1-[3-(cyclopropanecarbonylamino)anilino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 55573025
4-ethoxy-N-[3-methyl-1-[2-(methylamino)ethylamino]-1-oxobutan-2-yl]benzamide
CID 119503972
N-[1-(1,3-benzothiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 4811593
4-ethoxy-N-[(2S)-1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 41229774
4-ethoxy-N-[(2R)-3-methyl-1-oxo-1-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]butan-2-yl]benzamide
CID 8892113
4-ethoxy-N-[(2R)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]butan-2-yl]benzamide
CID 8892114

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-benzothiophen-5-ylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide?
The IUPAC name of N-[1-(1-benzothiophen-5-ylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide (CID 55479251) is N-[1-(1-benzothiophen-5-ylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide.
What is the SMILES notation for N-[1-(1-benzothiophen-5-ylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide?
The canonical SMILES for N-[1-(1-benzothiophen-5-ylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide is CCOc1ccc(C(=O)NC(C(=O)Nc2ccc3sccc3c2)C(C)C)cc1.
What is the InChIKey of N-[1-(1-benzothiophen-5-ylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide?
The InChIKey is IDDFDQFSSMWSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3S/c1-4-27-18-8-5-15(6-9-18)21(25)24-20(14(2)3)22(26)23-17-7-10-19-16(13-17)11-12-28-19/h5-14,20H,4H2,1-3H3,(H,23,26)(H,24,25).
What are the key properties of N-[1-(1-benzothiophen-5-ylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide?
N-[1-(1-benzothiophen-5-ylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide has a molecular weight of 396.51 g/mol, XLogP of 4.69, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-benzothiophen-5-ylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide is sourced from PubChem (CID 55479251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).