methyl 2-[4-[(3-chlorothiophene-2-carbonyl)amino]cyclopent-2-en-1-yl]-2-(2-fluorophenyl)acetate

C19H17ClFNO3S — CID 46102406

IUPACmethyl 2-[4-[(3-chlorothiophene-2-carbonyl)amino]cyclopent-2-en-1-yl]-2-(2-fluorophenyl)acetate
SMILESCOC(=O)C(c1ccccc1F)C1C=CC(NC(=O)c2sccc2Cl)C1
InChIInChI=1S/C19H17ClFNO3S/c1-25-19(24)16(13-4-2-3-5-15(13)21)11-6-7-12(10-11)22-18(23)17-14(20)8-9-26-17/h2-9,11-12,16H,10H2,1H3,(H,22,23)
InChIKeyLPEBWQHSJOYTIP-UHFFFAOYSA-N
MW393.87 g/mol
LogP4.17
Rot. Bonds5

About methyl 2-[4-[(3-chlorothiophene-2-carbonyl)amino]cyclopent-2-en-1-yl]-2-(2-fluorophenyl)acetate

methyl 2-[4-[(3-chlorothiophene-2-carbonyl)amino]cyclopent-2-en-1-yl]-2-(2-fluorophenyl)acetate (PubChem CID 46102406) has the molecular formula C19H17ClFNO3S and a molecular weight of 393.87 g/mol. Its IUPAC name is methyl 2-[4-[(3-chlorothiophene-2-carbonyl)amino]cyclopent-2-en-1-yl]-2-(2-fluorophenyl)acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(3-chlorothiophene-2-carbonyl)amino]cyclopent-2-en-1-yl]-2-(2-fluorophenyl)acetate
PubChem CID46102406
Molecular FormulaC19H17ClFNO3S
Molecular Weight393.87 g/mol
Exact Mass393.06
IUPAC Namemethyl 2-[4-[(3-chlorothiophene-2-carbonyl)amino]cyclopent-2-en-1-yl]-2-(2-fluorophenyl)acetate
SMILESCOC(=O)C(c1ccccc1F)C1C=CC(NC(=O)c2sccc2Cl)C1
InChIInChI=1S/C19H17ClFNO3S/c1-25-19(24)16(13-4-2-3-5-15(13)21)11-6-7-12(10-11)22-18(23)17-14(20)8-9-26-17/h2-9,11-12,16H,10H2,1H3,(H,22,23)
InChIKeyLPEBWQHSJOYTIP-UHFFFAOYSA-N
XLogP4.17
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.87
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[(1S,4S)-4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]cyclopent-2-en-1-yl]-2-(2-fluorophenyl)acetate
CID 93310120
methyl (2S)-2-[(1S,4S)-4-[(3,5-dichlorobenzoyl)amino]cyclopent-2-en-1-yl]-2-(2-fluorophenyl)acetate
CID 93295589
methyl 2-(2-fluorophenyl)-2-[4-[(2,4,6-trifluorobenzoyl)amino]cyclopent-2-en-1-yl]acetate
CID 46102407
methyl 2-[4-[(2-ethoxybenzoyl)amino]cyclopent-2-en-1-yl]-2-(2-fluorophenyl)acetate
CID 71958472
methyl (2S)-2-[(1S,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]amino]cyclopent-2-en-1-yl]-2-(2-fluorophenyl)acetate
CID 92767904
methyl (2S)-2-(2-chloro-4-fluorophenyl)-2-[(1S,4R)-4-[(2-methoxybenzoyl)amino]cyclopent-2-en-1-yl]acetate
CID 92761001
methyl 2-(2-chloro-4-fluorophenyl)-2-[4-[(2,3,4,5,6-pentafluorobenzoyl)amino]cyclopent-2-en-1-yl]acetate
CID 46082366
methyl 2-(2-chloro-4-fluorophenyl)-2-[4-[[2-(difluoromethylsulfanyl)benzoyl]amino]cyclopent-2-en-1-yl]acetate
CID 46102415
methyl (2S)-2-(2-chloro-4-fluorophenyl)-2-[(1R,4S)-4-[(2,2-diphenylacetyl)amino]cyclopent-2-en-1-yl]acetate
CID 93313875
methyl (2S)-2-[(1R,4S)-4-[(3,5-dichlorobenzoyl)amino]cyclopent-2-en-1-yl]-2-(4-methoxyphenyl)acetate
CID 93295609
ethyl (2S)-2-(2,5-dimethoxyphenyl)-2-[(1R,4S)-4-(naphthalene-2-carbonylamino)cyclopent-2-en-1-yl]acetate
CID 93310104
methyl 2-[(3-chlorothiophene-2-carbonyl)amino]-3-methylbutanoate
CID 80641746

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(3-chlorothiophene-2-carbonyl)amino]cyclopent-2-en-1-yl]-2-(2-fluorophenyl)acetate?
The IUPAC name of methyl 2-[4-[(3-chlorothiophene-2-carbonyl)amino]cyclopent-2-en-1-yl]-2-(2-fluorophenyl)acetate (CID 46102406) is methyl 2-[4-[(3-chlorothiophene-2-carbonyl)amino]cyclopent-2-en-1-yl]-2-(2-fluorophenyl)acetate.
What is the SMILES notation for methyl 2-[4-[(3-chlorothiophene-2-carbonyl)amino]cyclopent-2-en-1-yl]-2-(2-fluorophenyl)acetate?
The canonical SMILES for methyl 2-[4-[(3-chlorothiophene-2-carbonyl)amino]cyclopent-2-en-1-yl]-2-(2-fluorophenyl)acetate is COC(=O)C(c1ccccc1F)C1C=CC(NC(=O)c2sccc2Cl)C1.
What is the InChIKey of methyl 2-[4-[(3-chlorothiophene-2-carbonyl)amino]cyclopent-2-en-1-yl]-2-(2-fluorophenyl)acetate?
The InChIKey is LPEBWQHSJOYTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFNO3S/c1-25-19(24)16(13-4-2-3-5-15(13)21)11-6-7-12(10-11)22-18(23)17-14(20)8-9-26-17/h2-9,11-12,16H,10H2,1H3,(H,22,23).
What are the key properties of methyl 2-[4-[(3-chlorothiophene-2-carbonyl)amino]cyclopent-2-en-1-yl]-2-(2-fluorophenyl)acetate?
methyl 2-[4-[(3-chlorothiophene-2-carbonyl)amino]cyclopent-2-en-1-yl]-2-(2-fluorophenyl)acetate has a molecular weight of 393.87 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(3-chlorothiophene-2-carbonyl)amino]cyclopent-2-en-1-yl]-2-(2-fluorophenyl)acetate is sourced from PubChem (CID 46102406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).