2-[2-(1-benzothiophen-3-yl)ethylcarbamoylamino]-N-(4-bromo-2-methylphenyl)acetamide

C20H20BrN3O2S — CID 112831829

IUPAC2-[2-(1-benzothiophen-3-yl)ethylcarbamoylamino]-N-(4-bromo-2-methylphenyl)acetamide
SMILESCc1cc(Br)ccc1NC(=O)CNC(=O)NCCc1csc2ccccc12
InChIInChI=1S/C20H20BrN3O2S/c1-13-10-15(21)6-7-17(13)24-19(25)11-23-20(26)22-9-8-14-12-27-18-5-3-2-4-16(14)18/h2-7,10,12H,8-9,11H2,1H3,(H,24,25)(H2,22,23,26)
InChIKeyGVCYQRMRLJBDIV-UHFFFAOYSA-N
MW446.37 g/mol
LogP4.45
Rot. Bonds6

About 2-[2-(1-benzothiophen-3-yl)ethylcarbamoylamino]-N-(4-bromo-2-methylphenyl)acetamide

2-[2-(1-benzothiophen-3-yl)ethylcarbamoylamino]-N-(4-bromo-2-methylphenyl)acetamide (PubChem CID 112831829) has the molecular formula C20H20BrN3O2S and a molecular weight of 446.37 g/mol. Its IUPAC name is 2-[2-(1-benzothiophen-3-yl)ethylcarbamoylamino]-N-(4-bromo-2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-(1-benzothiophen-3-yl)ethylcarbamoylamino]-N-(4-bromo-2-methylphenyl)acetamide
PubChem CID112831829
Molecular FormulaC20H20BrN3O2S
Molecular Weight446.37 g/mol
Exact Mass445.05
IUPAC Name2-[2-(1-benzothiophen-3-yl)ethylcarbamoylamino]-N-(4-bromo-2-methylphenyl)acetamide
SMILESCc1cc(Br)ccc1NC(=O)CNC(=O)NCCc1csc2ccccc12
InChIInChI=1S/C20H20BrN3O2S/c1-13-10-15(21)6-7-17(13)24-19(25)11-23-20(26)22-9-8-14-12-27-18-5-3-2-4-16(14)18/h2-7,10,12H,8-9,11H2,1H3,(H,24,25)(H2,22,23,26)
InChIKeyGVCYQRMRLJBDIV-UHFFFAOYSA-N
XLogP4.45
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.37
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(1-benzothiophen-3-yl)ethyl]-5-bromo-2-fluorobenzamide
CID 112836987
N-(4-bromo-2-methylphenyl)-2-[[2-(tert-butylamino)-2-oxoethyl]carbamoylamino]acetamide
CID 55485275
3-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]carbamoylamino]-N,N-diethylpropanamide
CID 55910513
N-(4-bromo-2-methylphenyl)-2-[3-(4-methoxyphenyl)propylcarbamoylamino]acetamide
CID 55912206
N-(4-bromo-2-methylphenyl)-2-(1-pyridin-2-ylethylcarbamoylamino)acetamide
CID 42954179
N-[2-(1-benzothiophen-3-yl)ethyl]-2-(2-methylphenyl)sulfanylacetamide
CID 112836932
N-(1-benzothiophen-3-ylmethyl)-5-bromo-2-methylaniline
CID 63445567
N-[2-(1-benzothiophen-3-yl)ethyl]-3-hydroxypropanamide
CID 115139367
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 31305423
N-(4-bromo-2-methylphenyl)-2-[[(S)-cyclopropyl(phenyl)methyl]carbamoylamino]acetamide
CID 41285988
N-(4-bromo-2-methylphenyl)-2-[(1-phenylcyclobutyl)methylcarbamoylamino]acetamide
CID 52550986
[2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-thiophen-2-ylacetate
CID 16540249

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-benzothiophen-3-yl)ethylcarbamoylamino]-N-(4-bromo-2-methylphenyl)acetamide?
The IUPAC name of 2-[2-(1-benzothiophen-3-yl)ethylcarbamoylamino]-N-(4-bromo-2-methylphenyl)acetamide (CID 112831829) is 2-[2-(1-benzothiophen-3-yl)ethylcarbamoylamino]-N-(4-bromo-2-methylphenyl)acetamide.
What is the SMILES notation for 2-[2-(1-benzothiophen-3-yl)ethylcarbamoylamino]-N-(4-bromo-2-methylphenyl)acetamide?
The canonical SMILES for 2-[2-(1-benzothiophen-3-yl)ethylcarbamoylamino]-N-(4-bromo-2-methylphenyl)acetamide is Cc1cc(Br)ccc1NC(=O)CNC(=O)NCCc1csc2ccccc12.
What is the InChIKey of 2-[2-(1-benzothiophen-3-yl)ethylcarbamoylamino]-N-(4-bromo-2-methylphenyl)acetamide?
The InChIKey is GVCYQRMRLJBDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O2S/c1-13-10-15(21)6-7-17(13)24-19(25)11-23-20(26)22-9-8-14-12-27-18-5-3-2-4-16(14)18/h2-7,10,12H,8-9,11H2,1H3,(H,24,25)(H2,22,23,26).
What are the key properties of 2-[2-(1-benzothiophen-3-yl)ethylcarbamoylamino]-N-(4-bromo-2-methylphenyl)acetamide?
2-[2-(1-benzothiophen-3-yl)ethylcarbamoylamino]-N-(4-bromo-2-methylphenyl)acetamide has a molecular weight of 446.37 g/mol, XLogP of 4.45, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-benzothiophen-3-yl)ethylcarbamoylamino]-N-(4-bromo-2-methylphenyl)acetamide is sourced from PubChem (CID 112831829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).