ethyl (2S)-2-[(1R,4S)-4-[[3-(difluoromethylsulfanyl)benzoyl]amino]cyclopent-2-en-1-yl]-2-(3,4-dimethoxyphenyl)acetate

About ethyl (2S)-2-[(1R,4S)-4-[[3-(difluoromethylsulfanyl)benzoyl]amino]cyclopent-2-en-1-yl]-2-(3,4-dimethoxyphenyl)acetate

ethyl (2S)-2-[(1R,4S)-4-[[3-(difluoromethylsulfanyl)benzoyl]amino]cyclopent-2-en-1-yl]-2-(3,4-dimethoxyphenyl)acetate (PubChem CID 93299979) has the molecular formula C25H27F2NO5S and a molecular weight of 491.56 g/mol. Its IUPAC name is ethyl (2S)-2-[(1R,4S)-4-[[3-(difluoromethylsulfanyl)benzoyl]amino]cyclopent-2-en-1-yl]-2-(3,4-dimethoxyphenyl)acetate.

Molecular Properties

Compound Name	ethyl (2S)-2-[(1R,4S)-4-[[3-(difluoromethylsulfanyl)benzoyl]amino]cyclopent-2-en-1-yl]-2-(3,4-dimethoxyphenyl)acetate
PubChem CID	93299979
Molecular Formula	C25H27F2NO5S
Molecular Weight	491.56 g/mol
Exact Mass	491.16
IUPAC Name	ethyl (2S)-2-[(1R,4S)-4-[[3-(difluoromethylsulfanyl)benzoyl]amino]cyclopent-2-en-1-yl]-2-(3,4-dimethoxyphenyl)acetate
SMILES	CCOC(=O)[C@H](c1ccc(OC)c(OC)c1)[C@H]1C=C[C@@H](NC(=O)c2cccc(SC(F)F)c2)C1
InChI	InChI=1S/C25H27F2NO5S/c1-4-33-24(30)22(16-9-11-20(31-2)21(14-16)32-3)15-8-10-18(12-15)28-23(29)17-6-5-7-19(13-17)34-25(26)27/h5-11,13-15,18,22,25H,4,12H2,1-3H3,(H,28,29)/t15-,18+,22-/m0/s1
InChIKey	ICUCKFQOICVECK-REDKUUPNSA-N
XLogP	5.04
TPSA	73.86 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	10
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.56
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(1R,4S)-4-[[3-(difluoromethylsulfanyl)benzoyl]amino]cyclopent-2-en-1-yl]-2-(3,4-dimethoxyphenyl)acetate?

The IUPAC name of ethyl (2S)-2-[(1R,4S)-4-[[3-(difluoromethylsulfanyl)benzoyl]amino]cyclopent-2-en-1-yl]-2-(3,4-dimethoxyphenyl)acetate (CID 93299979) is ethyl (2S)-2-[(1R,4S)-4-[[3-(difluoromethylsulfanyl)benzoyl]amino]cyclopent-2-en-1-yl]-2-(3,4-dimethoxyphenyl)acetate.

What is the SMILES notation for ethyl (2S)-2-[(1R,4S)-4-[[3-(difluoromethylsulfanyl)benzoyl]amino]cyclopent-2-en-1-yl]-2-(3,4-dimethoxyphenyl)acetate?

The canonical SMILES for ethyl (2S)-2-[(1R,4S)-4-[[3-(difluoromethylsulfanyl)benzoyl]amino]cyclopent-2-en-1-yl]-2-(3,4-dimethoxyphenyl)acetate is CCOC(=O)[C@H](c1ccc(OC)c(OC)c1)[C@H]1C=C[C@@H](NC(=O)c2cccc(SC(F)F)c2)C1.

What is the InChIKey of ethyl (2S)-2-[(1R,4S)-4-[[3-(difluoromethylsulfanyl)benzoyl]amino]cyclopent-2-en-1-yl]-2-(3,4-dimethoxyphenyl)acetate?

The InChIKey is ICUCKFQOICVECK-REDKUUPNSA-N. The full InChI is InChI=1S/C25H27F2NO5S/c1-4-33-24(30)22(16-9-11-20(31-2)21(14-16)32-3)15-8-10-18(12-15)28-23(29)17-6-5-7-19(13-17)34-25(26)27/h5-11,13-15,18,22,25H,4,12H2,1-3H3,(H,28,29)/t15-,18+,22-/m0/s1.

What are the key properties of ethyl (2S)-2-[(1R,4S)-4-[[3-(difluoromethylsulfanyl)benzoyl]amino]cyclopent-2-en-1-yl]-2-(3,4-dimethoxyphenyl)acetate?

ethyl (2S)-2-[(1R,4S)-4-[[3-(difluoromethylsulfanyl)benzoyl]amino]cyclopent-2-en-1-yl]-2-(3,4-dimethoxyphenyl)acetate has a molecular weight of 491.56 g/mol, XLogP of 5.04, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[(1R,4S)-4-[[3-(difluoromethylsulfanyl)benzoyl]amino]cyclopent-2-en-1-yl]-2-(3,4-dimethoxyphenyl)acetate is sourced from PubChem (CID 93299979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).