ethyl 5-bromo-2-[[2-[[(2R)-2-(dimethylamino)-2-phenylethyl]amino]acetyl]amino]-4-phenylthiophene-3-carboxylate

C25H28BrN3O3S — CID 2409187

IUPACethyl 5-bromo-2-[[2-[[(2R)-2-(dimethylamino)-2-phenylethyl]amino]acetyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CNC[C@@H](c2ccccc2)N(C)C)sc(Br)c1-c1ccccc1
InChIInChI=1S/C25H28BrN3O3S/c1-4-32-25(31)22-21(18-13-9-6-10-14-18)23(26)33-24(22)28-20(30)16-27-15-19(29(2)3)17-11-7-5-8-12-17/h5-14,19,27H,4,15-16H2,1-3H3,(H,28,30)/t19-/m0/s1
InChIKeyJDWXXGVRTHXOHP-IBGZPJMESA-N
MW530.49 g/mol
LogP5.19
Rot. Bonds10

About ethyl 5-bromo-2-[[2-[[(2R)-2-(dimethylamino)-2-phenylethyl]amino]acetyl]amino]-4-phenylthiophene-3-carboxylate

ethyl 5-bromo-2-[[2-[[(2R)-2-(dimethylamino)-2-phenylethyl]amino]acetyl]amino]-4-phenylthiophene-3-carboxylate (PubChem CID 2409187) has the molecular formula C25H28BrN3O3S and a molecular weight of 530.49 g/mol. Its IUPAC name is ethyl 5-bromo-2-[[2-[[(2R)-2-(dimethylamino)-2-phenylethyl]amino]acetyl]amino]-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-2-[[2-[[(2R)-2-(dimethylamino)-2-phenylethyl]amino]acetyl]amino]-4-phenylthiophene-3-carboxylate
PubChem CID2409187
Molecular FormulaC25H28BrN3O3S
Molecular Weight530.49 g/mol
Exact Mass529.10
IUPAC Nameethyl 5-bromo-2-[[2-[[(2R)-2-(dimethylamino)-2-phenylethyl]amino]acetyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CNC[C@@H](c2ccccc2)N(C)C)sc(Br)c1-c1ccccc1
InChIInChI=1S/C25H28BrN3O3S/c1-4-32-25(31)22-21(18-13-9-6-10-14-18)23(26)33-24(22)28-20(30)16-27-15-19(29(2)3)17-11-7-5-8-12-17/h5-14,19,27H,4,15-16H2,1-3H3,(H,28,30)/t19-/m0/s1
InChIKeyJDWXXGVRTHXOHP-IBGZPJMESA-N
XLogP5.19
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.49
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 5-bromo-2-[[2-[[(2R)-2-(dimethylamino)-2-phenylethyl]amino]acetyl]amino]-4-phenylthiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[[2-[[2-(dimethylamino)-2-phenylethyl]amino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 3954839
ethyl 5-bromo-4-phenyl-2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
CID 2532050
[2-[(5-bromo-3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate
CID 55394612
ethyl 5-bromo-2-[(3-nitrobenzoyl)amino]-4-phenylthiophene-3-carboxylate
CID 2829818
ethyl 2-acetamido-5-acetyl-4-phenylthiophene-3-carboxylate
CID 833795
ethyl 5-acetyl-2-benzamido-4-phenylthiophene-3-carboxylate
CID 1118697
ethyl 2-(4-aminobutanoylamino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 82034028
ethyl 2-[(2-cyclopentylsulfanylacetyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 7825650
ethyl 5-methyl-4-phenyl-2-[3-(4-propan-2-ylphenyl)propanoylamino]thiophene-3-carboxylate
CID 19221557
ethyl 5-acetyl-4-methyl-2-[[2-[[(1R)-1-phenylethyl]amino]acetyl]amino]thiophene-3-carboxylate
CID 2684431
ethyl 5-methyl-2-[(4-methylbenzoyl)amino]-4-phenylthiophene-3-carboxylate
CID 2281503
ethyl 2-[[2-(benzylamino)acetyl]amino]-4-methyl-5-phenylthiophene-3-carboxylate
CID 44817663

Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-2-[[2-[[(2R)-2-(dimethylamino)-2-phenylethyl]amino]acetyl]amino]-4-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 5-bromo-2-[[2-[[(2R)-2-(dimethylamino)-2-phenylethyl]amino]acetyl]amino]-4-phenylthiophene-3-carboxylate (CID 2409187) is ethyl 5-bromo-2-[[2-[[(2R)-2-(dimethylamino)-2-phenylethyl]amino]acetyl]amino]-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-bromo-2-[[2-[[(2R)-2-(dimethylamino)-2-phenylethyl]amino]acetyl]amino]-4-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 5-bromo-2-[[2-[[(2R)-2-(dimethylamino)-2-phenylethyl]amino]acetyl]amino]-4-phenylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CNC[C@@H](c2ccccc2)N(C)C)sc(Br)c1-c1ccccc1.
What is the InChIKey of ethyl 5-bromo-2-[[2-[[(2R)-2-(dimethylamino)-2-phenylethyl]amino]acetyl]amino]-4-phenylthiophene-3-carboxylate?
The InChIKey is JDWXXGVRTHXOHP-IBGZPJMESA-N. The full InChI is InChI=1S/C25H28BrN3O3S/c1-4-32-25(31)22-21(18-13-9-6-10-14-18)23(26)33-24(22)28-20(30)16-27-15-19(29(2)3)17-11-7-5-8-12-17/h5-14,19,27H,4,15-16H2,1-3H3,(H,28,30)/t19-/m0/s1.
What are the key properties of ethyl 5-bromo-2-[[2-[[(2R)-2-(dimethylamino)-2-phenylethyl]amino]acetyl]amino]-4-phenylthiophene-3-carboxylate?
ethyl 5-bromo-2-[[2-[[(2R)-2-(dimethylamino)-2-phenylethyl]amino]acetyl]amino]-4-phenylthiophene-3-carboxylate has a molecular weight of 530.49 g/mol, XLogP of 5.19, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-2-[[2-[[(2R)-2-(dimethylamino)-2-phenylethyl]amino]acetyl]amino]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 2409187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).