ethyl 2-[3-(1-hydroxyethyl)phenyl]-2-[4-(thiophene-2-carbonylamino)cyclopent-2-en-1-yl]acetate

C22H25NO4S — CID 67989197

IUPACethyl 2-[3-(1-hydroxyethyl)phenyl]-2-[4-(thiophene-2-carbonylamino)cyclopent-2-en-1-yl]acetate
SMILESCCOC(=O)C(c1cccc(C(C)O)c1)C1C=CC(NC(=O)c2cccs2)C1
InChIInChI=1S/C22H25NO4S/c1-3-27-22(26)20(16-7-4-6-15(12-16)14(2)24)17-9-10-18(13-17)23-21(25)19-8-5-11-28-19/h4-12,14,17-18,20,24H,3,13H2,1-2H3,(H,23,25)
InChIKeyRGKAYRSJQHUKGQ-UHFFFAOYSA-N
MW399.51 g/mol
LogP3.82
Rot. Bonds7

About ethyl 2-[3-(1-hydroxyethyl)phenyl]-2-[4-(thiophene-2-carbonylamino)cyclopent-2-en-1-yl]acetate

ethyl 2-[3-(1-hydroxyethyl)phenyl]-2-[4-(thiophene-2-carbonylamino)cyclopent-2-en-1-yl]acetate (PubChem CID 67989197) has the molecular formula C22H25NO4S and a molecular weight of 399.51 g/mol. Its IUPAC name is ethyl 2-[3-(1-hydroxyethyl)phenyl]-2-[4-(thiophene-2-carbonylamino)cyclopent-2-en-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(1-hydroxyethyl)phenyl]-2-[4-(thiophene-2-carbonylamino)cyclopent-2-en-1-yl]acetate
PubChem CID67989197
Molecular FormulaC22H25NO4S
Molecular Weight399.51 g/mol
Exact Mass399.15
IUPAC Nameethyl 2-[3-(1-hydroxyethyl)phenyl]-2-[4-(thiophene-2-carbonylamino)cyclopent-2-en-1-yl]acetate
SMILESCCOC(=O)C(c1cccc(C(C)O)c1)C1C=CC(NC(=O)c2cccs2)C1
InChIInChI=1S/C22H25NO4S/c1-3-27-22(26)20(16-7-4-6-15(12-16)14(2)24)17-9-10-18(13-17)23-21(25)19-8-5-11-28-19/h4-12,14,17-18,20,24H,3,13H2,1-2H3,(H,23,25)
InChIKeyRGKAYRSJQHUKGQ-UHFFFAOYSA-N
XLogP3.82
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-2-(3,5-dimethylphenyl)-2-[(1S,4S)-4-[(3-methylbenzoyl)amino]cyclopent-2-en-1-yl]acetate
CID 93293947
ethyl (2S)-2-[(1R,4R)-4-[(2,3-dimethylbenzoyl)amino]cyclopent-2-en-1-yl]-2-(3,5-dimethylphenyl)acetate
CID 92760584
ethyl 2-[4-[(4-heptoxybenzoyl)amino]cyclopent-2-en-1-yl]-2-(3-methoxyphenyl)acetate
CID 46102491
ethyl 2-(3,4-dimethoxyphenyl)-2-[4-(naphthalene-1-carbonylamino)cyclopent-2-en-1-yl]acetate
CID 165341174
ethyl 2-[4-[[2,6-bis(trifluoromethyl)benzoyl]amino]cyclopent-2-en-1-yl]-2-(2,5-dimethoxyphenyl)acetate
CID 46102375
ethyl (2S)-2-(3,5-dimethylphenyl)-2-[(1S,4R)-4-[[3-(trifluoromethoxy)benzoyl]amino]cyclopent-2-en-1-yl]acetate
CID 92762035
ethyl (2S)-2-[(1R,4R)-4-[(3,5-difluorobenzoyl)amino]cyclopent-2-en-1-yl]-2-(3,4-dimethoxyphenyl)acetate
CID 92761836
ethyl (2S)-2-[(1R,4S)-4-[[3-(difluoromethylsulfanyl)benzoyl]amino]cyclopent-2-en-1-yl]-2-(3,4-dimethoxyphenyl)acetate
CID 93299979
diethyl 2-(thiophene-2-carbonylamino)propanedioate
CID 43409057
ethyl (2S)-4-methyl-2-(thiophene-2-carbonylamino)pentanoate
CID 125041848
ethyl (2S)-2-(2,5-dimethoxyphenyl)-2-[(1S,4S)-4-[(2-methoxybenzoyl)amino]cyclopent-2-en-1-yl]acetate
CID 93295712
ethyl (2S)-2-(2,5-dimethoxyphenyl)-2-[(1R,4S)-4-(naphthalene-2-carbonylamino)cyclopent-2-en-1-yl]acetate
CID 93310104

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(1-hydroxyethyl)phenyl]-2-[4-(thiophene-2-carbonylamino)cyclopent-2-en-1-yl]acetate?
The IUPAC name of ethyl 2-[3-(1-hydroxyethyl)phenyl]-2-[4-(thiophene-2-carbonylamino)cyclopent-2-en-1-yl]acetate (CID 67989197) is ethyl 2-[3-(1-hydroxyethyl)phenyl]-2-[4-(thiophene-2-carbonylamino)cyclopent-2-en-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-(1-hydroxyethyl)phenyl]-2-[4-(thiophene-2-carbonylamino)cyclopent-2-en-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-(1-hydroxyethyl)phenyl]-2-[4-(thiophene-2-carbonylamino)cyclopent-2-en-1-yl]acetate is CCOC(=O)C(c1cccc(C(C)O)c1)C1C=CC(NC(=O)c2cccs2)C1.
What is the InChIKey of ethyl 2-[3-(1-hydroxyethyl)phenyl]-2-[4-(thiophene-2-carbonylamino)cyclopent-2-en-1-yl]acetate?
The InChIKey is RGKAYRSJQHUKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4S/c1-3-27-22(26)20(16-7-4-6-15(12-16)14(2)24)17-9-10-18(13-17)23-21(25)19-8-5-11-28-19/h4-12,14,17-18,20,24H,3,13H2,1-2H3,(H,23,25).
What are the key properties of ethyl 2-[3-(1-hydroxyethyl)phenyl]-2-[4-(thiophene-2-carbonylamino)cyclopent-2-en-1-yl]acetate?
ethyl 2-[3-(1-hydroxyethyl)phenyl]-2-[4-(thiophene-2-carbonylamino)cyclopent-2-en-1-yl]acetate has a molecular weight of 399.51 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(1-hydroxyethyl)phenyl]-2-[4-(thiophene-2-carbonylamino)cyclopent-2-en-1-yl]acetate is sourced from PubChem (CID 67989197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).