ethyl 5-[(2R)-4,4-dimethylpentan-2-yl]-2-[(4-methoxybenzoyl)amino]thiophene-3-carboxylate

C22H29NO4S — CID 92761554

IUPACethyl 5-[(2R)-4,4-dimethylpentan-2-yl]-2-[(4-methoxybenzoyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc([C@H](C)CC(C)(C)C)sc1NC(=O)c1ccc(OC)cc1
InChIInChI=1S/C22H29NO4S/c1-7-27-21(25)17-12-18(14(2)13-22(3,4)5)28-20(17)23-19(24)15-8-10-16(26-6)11-9-15/h8-12,14H,7,13H2,1-6H3,(H,23,24)/t14-/m1/s1
InChIKeyJYHIJPXSASTORP-CQSZACIVSA-N
MW403.54 g/mol
LogP5.73
Rot. Bonds7

About ethyl 5-[(2R)-4,4-dimethylpentan-2-yl]-2-[(4-methoxybenzoyl)amino]thiophene-3-carboxylate

ethyl 5-[(2R)-4,4-dimethylpentan-2-yl]-2-[(4-methoxybenzoyl)amino]thiophene-3-carboxylate (PubChem CID 92761554) has the molecular formula C22H29NO4S and a molecular weight of 403.54 g/mol. Its IUPAC name is ethyl 5-[(2R)-4,4-dimethylpentan-2-yl]-2-[(4-methoxybenzoyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2R)-4,4-dimethylpentan-2-yl]-2-[(4-methoxybenzoyl)amino]thiophene-3-carboxylate
PubChem CID92761554
Molecular FormulaC22H29NO4S
Molecular Weight403.54 g/mol
Exact Mass403.18
IUPAC Nameethyl 5-[(2R)-4,4-dimethylpentan-2-yl]-2-[(4-methoxybenzoyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc([C@H](C)CC(C)(C)C)sc1NC(=O)c1ccc(OC)cc1
InChIInChI=1S/C22H29NO4S/c1-7-27-21(25)17-12-18(14(2)13-22(3,4)5)28-20(17)23-19(24)15-8-10-16(26-6)11-9-15/h8-12,14H,7,13H2,1-6H3,(H,23,24)/t14-/m1/s1
InChIKeyJYHIJPXSASTORP-CQSZACIVSA-N
XLogP5.73
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.54
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 5-[(2R)-4,4-dimethylpentan-2-yl]-2-[(4-methoxybenzoyl)amino]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[(3,4-difluorobenzoyl)amino]-5-(4,4-dimethylpentan-2-yl)thiophene-3-carboxylate
CID 46094910
ethyl 5-(4,4-dimethylpentan-2-yl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylate
CID 46094911
ethyl 2-[(2,6-difluorobenzoyl)amino]-5-(4,4-dimethylpentan-2-yl)thiophene-3-carboxylate
CID 46094909
ethyl 5-[(2R)-4,4-dimethylpentan-2-yl]-2-[[(2R)-2-phenoxypropanoyl]amino]thiophene-3-carboxylate
CID 92761468
ethyl 2-(cyclobutanecarbonylamino)-5-(4,4-dimethylpentan-2-yl)thiophene-3-carboxylate
CID 46094709
ethyl 2-[(4-methylbenzoyl)amino]-5-propan-2-ylthiophene-3-carboxylate
CID 46094798
ethyl 5-[(2S)-4,4-dimethylpentan-2-yl]-2-[[2-(4-fluorophenyl)acetyl]amino]thiophene-3-carboxylate
CID 92761229
methyl 2-[(4-methoxybenzoyl)amino]-5-(1-phenylethyl)thiophene-3-carboxylate
CID 5043327
ethyl 2-[[2-[2-(4-methoxyphenyl)acetyl]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
CID 8011407
ethyl 2-chloro-4-[(4-methoxybenzoyl)amino]benzoate
CID 92673889
ethyl 2-[(4-bromobenzoyl)amino]-5-methylthiophene-3-carboxylate
CID 1038105
ethyl 5-ethyl-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylate
CID 964645

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2R)-4,4-dimethylpentan-2-yl]-2-[(4-methoxybenzoyl)amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-[(2R)-4,4-dimethylpentan-2-yl]-2-[(4-methoxybenzoyl)amino]thiophene-3-carboxylate (CID 92761554) is ethyl 5-[(2R)-4,4-dimethylpentan-2-yl]-2-[(4-methoxybenzoyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-[(2R)-4,4-dimethylpentan-2-yl]-2-[(4-methoxybenzoyl)amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-[(2R)-4,4-dimethylpentan-2-yl]-2-[(4-methoxybenzoyl)amino]thiophene-3-carboxylate is CCOC(=O)c1cc([C@H](C)CC(C)(C)C)sc1NC(=O)c1ccc(OC)cc1.
What is the InChIKey of ethyl 5-[(2R)-4,4-dimethylpentan-2-yl]-2-[(4-methoxybenzoyl)amino]thiophene-3-carboxylate?
The InChIKey is JYHIJPXSASTORP-CQSZACIVSA-N. The full InChI is InChI=1S/C22H29NO4S/c1-7-27-21(25)17-12-18(14(2)13-22(3,4)5)28-20(17)23-19(24)15-8-10-16(26-6)11-9-15/h8-12,14H,7,13H2,1-6H3,(H,23,24)/t14-/m1/s1.
What are the key properties of ethyl 5-[(2R)-4,4-dimethylpentan-2-yl]-2-[(4-methoxybenzoyl)amino]thiophene-3-carboxylate?
ethyl 5-[(2R)-4,4-dimethylpentan-2-yl]-2-[(4-methoxybenzoyl)amino]thiophene-3-carboxylate has a molecular weight of 403.54 g/mol, XLogP of 5.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2R)-4,4-dimethylpentan-2-yl]-2-[(4-methoxybenzoyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 92761554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).