N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-bromo-N-prop-2-enylbenzamide

C24H23BrN2O2S — CID 3957992

IUPACN-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-bromo-N-prop-2-enylbenzamide
SMILESC=CCN(CC(=O)N(Cc1ccccc1)Cc1cccs1)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C24H23BrN2O2S/c1-2-14-26(24(29)20-10-12-21(25)13-11-20)18-23(28)27(17-22-9-6-15-30-22)16-19-7-4-3-5-8-19/h2-13,15H,1,14,16-18H2
InChIKeySMEGHLAUPXBBML-UHFFFAOYSA-N
MW483.43 g/mol
LogP5.37
Rot. Bonds9

About N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-bromo-N-prop-2-enylbenzamide

N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-bromo-N-prop-2-enylbenzamide (PubChem CID 3957992) has the molecular formula C24H23BrN2O2S and a molecular weight of 483.43 g/mol. Its IUPAC name is N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-bromo-N-prop-2-enylbenzamide.

Molecular Properties

Compound NameN-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-bromo-N-prop-2-enylbenzamide
PubChem CID3957992
Molecular FormulaC24H23BrN2O2S
Molecular Weight483.43 g/mol
Exact Mass482.07
IUPAC NameN-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-bromo-N-prop-2-enylbenzamide
SMILESC=CCN(CC(=O)N(Cc1ccccc1)Cc1cccs1)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C24H23BrN2O2S/c1-2-14-26(24(29)20-10-12-21(25)13-11-20)18-23(28)27(17-22-9-6-15-30-22)16-19-7-4-3-5-8-19/h2-13,15H,1,14,16-18H2
InChIKeySMEGHLAUPXBBML-UHFFFAOYSA-N
XLogP5.37
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.43
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-prop-2-enyl-1,3-benzodioxole-5-carboxamide
CID 3334595
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3,5-dimethoxy-N-prop-2-enylbenzamide
CID 4320403
N-benzyl-2-[phenylcarbamoyl(prop-2-enyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 3995842
N-benzyl-2-[(2-fluorophenyl)carbamoyl-prop-2-enylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 4664024
N-benzyl-2-[(3,4-dimethylphenyl)carbamoyl-prop-2-enylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 3466924
N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-pentyl-N-prop-2-enylbenzamide
CID 4670441
[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-prop-2-enylazanium
CID 7218416
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-butyl-N-propylbenzamide
CID 3986046
N-benzyl-2-(prop-2-enylamino)-N-(thiophen-2-ylmethyl)acetamide
CID 4573039
N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3,5-dimethoxy-N-prop-2-enylbenzamide
CID 4103001
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-methoxy-N-prop-2-enylbenzamide
CID 4032693
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-ethoxypropyl)-4-ethylbenzamide
CID 4552625

Frequently Asked Questions

What is the IUPAC name of N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-bromo-N-prop-2-enylbenzamide?
The IUPAC name of N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-bromo-N-prop-2-enylbenzamide (CID 3957992) is N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-bromo-N-prop-2-enylbenzamide.
What is the SMILES notation for N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-bromo-N-prop-2-enylbenzamide?
The canonical SMILES for N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-bromo-N-prop-2-enylbenzamide is C=CCN(CC(=O)N(Cc1ccccc1)Cc1cccs1)C(=O)c1ccc(Br)cc1.
What is the InChIKey of N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-bromo-N-prop-2-enylbenzamide?
The InChIKey is SMEGHLAUPXBBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrN2O2S/c1-2-14-26(24(29)20-10-12-21(25)13-11-20)18-23(28)27(17-22-9-6-15-30-22)16-19-7-4-3-5-8-19/h2-13,15H,1,14,16-18H2.
What are the key properties of N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-bromo-N-prop-2-enylbenzamide?
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-bromo-N-prop-2-enylbenzamide has a molecular weight of 483.43 g/mol, XLogP of 5.37, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-bromo-N-prop-2-enylbenzamide is sourced from PubChem (CID 3957992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).