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

C23H31NO4S — CID 92761468

IUPACethyl 5-[(2R)-4,4-dimethylpentan-2-yl]-2-[[(2R)-2-phenoxypropanoyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc([C@H](C)CC(C)(C)C)sc1NC(=O)[C@@H](C)Oc1ccccc1
InChIInChI=1S/C23H31NO4S/c1-7-27-22(26)18-13-19(15(2)14-23(4,5)6)29-21(18)24-20(25)16(3)28-17-11-9-8-10-12-17/h8-13,15-16H,7,14H2,1-6H3,(H,24,25)/t15-,16-/m1/s1
InChIKeyBABDIDNCYPYFDW-HZPDHXFCSA-N
MW417.57 g/mol
LogP5.87
Rot. Bonds8

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

ethyl 5-[(2R)-4,4-dimethylpentan-2-yl]-2-[[(2R)-2-phenoxypropanoyl]amino]thiophene-3-carboxylate (PubChem CID 92761468) has the molecular formula C23H31NO4S and a molecular weight of 417.57 g/mol. Its IUPAC name is ethyl 5-[(2R)-4,4-dimethylpentan-2-yl]-2-[[(2R)-2-phenoxypropanoyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2R)-4,4-dimethylpentan-2-yl]-2-[[(2R)-2-phenoxypropanoyl]amino]thiophene-3-carboxylate
PubChem CID92761468
Molecular FormulaC23H31NO4S
Molecular Weight417.57 g/mol
Exact Mass417.20
IUPAC Nameethyl 5-[(2R)-4,4-dimethylpentan-2-yl]-2-[[(2R)-2-phenoxypropanoyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc([C@H](C)CC(C)(C)C)sc1NC(=O)[C@@H](C)Oc1ccccc1
InChIInChI=1S/C23H31NO4S/c1-7-27-22(26)18-13-19(15(2)14-23(4,5)6)29-21(18)24-20(25)16(3)28-17-11-9-8-10-12-17/h8-13,15-16H,7,14H2,1-6H3,(H,24,25)/t15-,16-/m1/s1
InChIKeyBABDIDNCYPYFDW-HZPDHXFCSA-N
XLogP5.87
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.57
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

ethyl 5-[(2R)-4,4-dimethylpentan-2-yl]-2-[(4-methoxybenzoyl)amino]thiophene-3-carboxylate
CID 92761554
ethyl 2-[(2,6-difluorobenzoyl)amino]-5-(4,4-dimethylpentan-2-yl)thiophene-3-carboxylate
CID 46094909
ethyl 5-(4,4-dimethylpentan-2-yl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylate
CID 46094911
ethyl 2-(cyclobutanecarbonylamino)-5-(4,4-dimethylpentan-2-yl)thiophene-3-carboxylate
CID 46094709
ethyl 5-[(2S)-4,4-dimethylpentan-2-yl]-2-[[2-(4-fluorophenyl)acetyl]amino]thiophene-3-carboxylate
CID 92761229
ethyl 2-[(3,4-difluorobenzoyl)amino]-5-(4,4-dimethylpentan-2-yl)thiophene-3-carboxylate
CID 46094910
ethyl 5-ethyl-2-[2-(4-fluorophenoxy)propanoylamino]thiophene-3-carboxylate
CID 43008127
ethyl 2-(2,2-dimethylpropanoylamino)-5-[(1S)-1-phenylethyl]thiophene-3-carboxylate
CID 92760384
ethyl 2-(2-ethylbutanoylamino)-5-[(1R)-1-phenylethyl]thiophene-3-carboxylate
CID 92760721
5-methyl-2-(2-phenoxypropanoylamino)thiophene-3-carboxylic acid
CID 63616153
ethyl 4-(3,4-dimethoxyphenyl)-5-methyl-2-[[(2R)-2-phenoxypropanoyl]amino]thiophene-3-carboxylate
CID 1295778
ethyl 2-[[(2R)-2-phenylbutanoyl]amino]-5-[(1R)-1-phenylethyl]thiophene-3-carboxylate
CID 92770064

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2R)-4,4-dimethylpentan-2-yl]-2-[[(2R)-2-phenoxypropanoyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-[(2R)-4,4-dimethylpentan-2-yl]-2-[[(2R)-2-phenoxypropanoyl]amino]thiophene-3-carboxylate (CID 92761468) is ethyl 5-[(2R)-4,4-dimethylpentan-2-yl]-2-[[(2R)-2-phenoxypropanoyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-[(2R)-4,4-dimethylpentan-2-yl]-2-[[(2R)-2-phenoxypropanoyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-[(2R)-4,4-dimethylpentan-2-yl]-2-[[(2R)-2-phenoxypropanoyl]amino]thiophene-3-carboxylate is CCOC(=O)c1cc([C@H](C)CC(C)(C)C)sc1NC(=O)[C@@H](C)Oc1ccccc1.
What is the InChIKey of ethyl 5-[(2R)-4,4-dimethylpentan-2-yl]-2-[[(2R)-2-phenoxypropanoyl]amino]thiophene-3-carboxylate?
The InChIKey is BABDIDNCYPYFDW-HZPDHXFCSA-N. The full InChI is InChI=1S/C23H31NO4S/c1-7-27-22(26)18-13-19(15(2)14-23(4,5)6)29-21(18)24-20(25)16(3)28-17-11-9-8-10-12-17/h8-13,15-16H,7,14H2,1-6H3,(H,24,25)/t15-,16-/m1/s1.
What are the key properties of ethyl 5-[(2R)-4,4-dimethylpentan-2-yl]-2-[[(2R)-2-phenoxypropanoyl]amino]thiophene-3-carboxylate?
ethyl 5-[(2R)-4,4-dimethylpentan-2-yl]-2-[[(2R)-2-phenoxypropanoyl]amino]thiophene-3-carboxylate has a molecular weight of 417.57 g/mol, XLogP of 5.87, 8 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-[[(2R)-2-phenoxypropanoyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 92761468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).