4-[[(4-oxo-4-thiophen-2-ylbutanoyl)amino]methyl]benzamide

C16H16N2O3S — CID 108743971

IUPAC4-[[(4-oxo-4-thiophen-2-ylbutanoyl)amino]methyl]benzamide
SMILESNC(=O)c1ccc(CNC(=O)CCC(=O)c2cccs2)cc1
InChIInChI=1S/C16H16N2O3S/c17-16(21)12-5-3-11(4-6-12)10-18-15(20)8-7-13(19)14-2-1-9-22-14/h1-6,9H,7-8,10H2,(H2,17,21)(H,18,20)
InChIKeyROHQXRDNWXJFRE-UHFFFAOYSA-N
MW316.38 g/mol
LogP2.13
Rot. Bonds7

About 4-[[(4-oxo-4-thiophen-2-ylbutanoyl)amino]methyl]benzamide

4-[[(4-oxo-4-thiophen-2-ylbutanoyl)amino]methyl]benzamide (PubChem CID 108743971) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is 4-[[(4-oxo-4-thiophen-2-ylbutanoyl)amino]methyl]benzamide.

Molecular Properties

Compound Name4-[[(4-oxo-4-thiophen-2-ylbutanoyl)amino]methyl]benzamide
PubChem CID108743971
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC Name4-[[(4-oxo-4-thiophen-2-ylbutanoyl)amino]methyl]benzamide
SMILESNC(=O)c1ccc(CNC(=O)CCC(=O)c2cccs2)cc1
InChIInChI=1S/C16H16N2O3S/c17-16(21)12-5-3-11(4-6-12)10-18-15(20)8-7-13(19)14-2-1-9-22-14/h1-6,9H,7-8,10H2,(H2,17,21)(H,18,20)
InChIKeyROHQXRDNWXJFRE-UHFFFAOYSA-N
XLogP2.13
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-fluoro-4-methylphenyl)methyl]-4-oxo-4-thiophen-2-ylbutanamide
CID 34314674
[2-(benzylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 2465528
4-oxo-4-thiophen-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 18168670
N-(3-aminopropyl)-4-oxo-4-thiophen-2-ylbutanamide
CID 108796400
N-(furan-2-ylmethyl)-4-oxo-4-thiophen-2-ylbutanamide
CID 18108046
N-[(2-methylphenyl)methyl]-4-oxo-4-thiophen-2-ylbutanamide
CID 9104484
N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-4-oxo-4-thiophen-2-ylbutanamide
CID 47076234
4-(4-oxo-4-thiophen-2-ylbutoxy)benzamide
CID 62031014
1-[(4-methoxyphenyl)methyl]-3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]thiourea
CID 9478932
N-[2-(4-methoxyphenyl)-2-oxoethyl]-4-oxo-4-thiophen-2-ylbutanamide
CID 108807760
4-oxo-4-thiophen-2-yl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]butanamide
CID 26594248
N-(2,2-dimethoxyethyl)-4-oxo-4-thiophen-2-ylbutanamide
CID 108796357

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-oxo-4-thiophen-2-ylbutanoyl)amino]methyl]benzamide?
The IUPAC name of 4-[[(4-oxo-4-thiophen-2-ylbutanoyl)amino]methyl]benzamide (CID 108743971) is 4-[[(4-oxo-4-thiophen-2-ylbutanoyl)amino]methyl]benzamide.
What is the SMILES notation for 4-[[(4-oxo-4-thiophen-2-ylbutanoyl)amino]methyl]benzamide?
The canonical SMILES for 4-[[(4-oxo-4-thiophen-2-ylbutanoyl)amino]methyl]benzamide is NC(=O)c1ccc(CNC(=O)CCC(=O)c2cccs2)cc1.
What is the InChIKey of 4-[[(4-oxo-4-thiophen-2-ylbutanoyl)amino]methyl]benzamide?
The InChIKey is ROHQXRDNWXJFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S/c17-16(21)12-5-3-11(4-6-12)10-18-15(20)8-7-13(19)14-2-1-9-22-14/h1-6,9H,7-8,10H2,(H2,17,21)(H,18,20).
What are the key properties of 4-[[(4-oxo-4-thiophen-2-ylbutanoyl)amino]methyl]benzamide?
4-[[(4-oxo-4-thiophen-2-ylbutanoyl)amino]methyl]benzamide has a molecular weight of 316.38 g/mol, XLogP of 2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-oxo-4-thiophen-2-ylbutanoyl)amino]methyl]benzamide is sourced from PubChem (CID 108743971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).