ethyl 5-(4-bromophenyl)-3-[[2-[(1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carbonyl]oxyacetyl]amino]thiophene-2-carboxylate

C25H26BrNO6S — CID 98419698

IUPACethyl 5-(4-bromophenyl)-3-[[2-[(1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carbonyl]oxyacetyl]amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(-c2ccc(Br)cc2)cc1NC(=O)COC(=O)C1C[C@H]2CCC[C@H](C1)C2=O
InChIInChI=1S/C25H26BrNO6S/c1-2-32-25(31)23-19(12-20(34-23)14-6-8-18(26)9-7-14)27-21(28)13-33-24(30)17-10-15-4-3-5-16(11-17)22(15)29/h6-9,12,15-17H,2-5,10-11,13H2,1H3,(H,27,28)/t15-,16-/m1/s1
InChIKeyDUXXAKCZNPVOFF-HZPDHXFCSA-N
MW548.46 g/mol
LogP5.23
Rot. Bonds7

About ethyl 5-(4-bromophenyl)-3-[[2-[(1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carbonyl]oxyacetyl]amino]thiophene-2-carboxylate

ethyl 5-(4-bromophenyl)-3-[[2-[(1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carbonyl]oxyacetyl]amino]thiophene-2-carboxylate (PubChem CID 98419698) has the molecular formula C25H26BrNO6S and a molecular weight of 548.46 g/mol. Its IUPAC name is ethyl 5-(4-bromophenyl)-3-[[2-[(1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carbonyl]oxyacetyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-bromophenyl)-3-[[2-[(1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carbonyl]oxyacetyl]amino]thiophene-2-carboxylate
PubChem CID98419698
Molecular FormulaC25H26BrNO6S
Molecular Weight548.46 g/mol
Exact Mass547.07
IUPAC Nameethyl 5-(4-bromophenyl)-3-[[2-[(1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carbonyl]oxyacetyl]amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(-c2ccc(Br)cc2)cc1NC(=O)COC(=O)C1C[C@H]2CCC[C@H](C1)C2=O
InChIInChI=1S/C25H26BrNO6S/c1-2-32-25(31)23-19(12-20(34-23)14-6-8-18(26)9-7-14)27-21(28)13-33-24(30)17-10-15-4-3-5-16(11-17)22(15)29/h6-9,12,15-17H,2-5,10-11,13H2,1H3,(H,27,28)/t15-,16-/m1/s1
InChIKeyDUXXAKCZNPVOFF-HZPDHXFCSA-N
XLogP5.23
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.46
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 5-(4-bromophenyl)-3-[[2-[(1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carbonyl]oxyacetyl]amino]thiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 5-(4-fluorophenyl)-3-[[2-[(1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carbonyl]oxyacetyl]amino]thiophene-2-carboxylate
CID 98419684
[2-(2-methylanilino)-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 50937619
ethyl 5-(4-bromophenyl)-3-[[2-[3-(furan-2-yl)prop-2-enoyloxy]acetyl]amino]thiophene-2-carboxylate
CID 3915508
ethyl 3-[(2-acetyloxyacetyl)amino]-5-(4-chlorophenyl)thiophene-2-carboxylate
CID 4857796
ethyl 3-[[2-[(E)-but-2-enoyl]oxyacetyl]amino]-5-phenylthiophene-2-carboxylate
CID 7698941
2-O-[2-[(2-ethoxycarbonyl-5-phenylthiophen-3-yl)amino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504581
[2-[(2-ethoxycarbonyl-5-phenylthiophen-3-yl)amino]-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
CID 55943784
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 7187264
ethyl 5-phenyl-3-[[2-[2-[(2-phenylacetyl)amino]acetyl]oxyacetyl]amino]thiophene-2-carboxylate
CID 30195276
[2-(4-acetylanilino)-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 7187246
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 98244738
ethyl 3-[[2-(5-acetylthiophene-2-carbonyl)oxyacetyl]amino]-5-phenylthiophene-2-carboxylate
CID 46659732

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-bromophenyl)-3-[[2-[(1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carbonyl]oxyacetyl]amino]thiophene-2-carboxylate?
The IUPAC name of ethyl 5-(4-bromophenyl)-3-[[2-[(1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carbonyl]oxyacetyl]amino]thiophene-2-carboxylate (CID 98419698) is ethyl 5-(4-bromophenyl)-3-[[2-[(1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carbonyl]oxyacetyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-(4-bromophenyl)-3-[[2-[(1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carbonyl]oxyacetyl]amino]thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-(4-bromophenyl)-3-[[2-[(1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carbonyl]oxyacetyl]amino]thiophene-2-carboxylate is CCOC(=O)c1sc(-c2ccc(Br)cc2)cc1NC(=O)COC(=O)C1C[C@H]2CCC[C@H](C1)C2=O.
What is the InChIKey of ethyl 5-(4-bromophenyl)-3-[[2-[(1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carbonyl]oxyacetyl]amino]thiophene-2-carboxylate?
The InChIKey is DUXXAKCZNPVOFF-HZPDHXFCSA-N. The full InChI is InChI=1S/C25H26BrNO6S/c1-2-32-25(31)23-19(12-20(34-23)14-6-8-18(26)9-7-14)27-21(28)13-33-24(30)17-10-15-4-3-5-16(11-17)22(15)29/h6-9,12,15-17H,2-5,10-11,13H2,1H3,(H,27,28)/t15-,16-/m1/s1.
What are the key properties of ethyl 5-(4-bromophenyl)-3-[[2-[(1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carbonyl]oxyacetyl]amino]thiophene-2-carboxylate?
ethyl 5-(4-bromophenyl)-3-[[2-[(1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carbonyl]oxyacetyl]amino]thiophene-2-carboxylate has a molecular weight of 548.46 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-bromophenyl)-3-[[2-[(1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carbonyl]oxyacetyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 98419698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).