ethyl 2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate

C22H27NO6S2 — CID 18593902

IUPACethyl 2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate
SMILESCCCOc1ccc(-c2csc(NC(=O)CC3CCS(=O)(=O)C3)c2C(=O)OCC)cc1
InChIInChI=1S/C22H27NO6S2/c1-3-10-29-17-7-5-16(6-8-17)18-13-30-21(20(18)22(25)28-4-2)23-19(24)12-15-9-11-31(26,27)14-15/h5-8,13,15H,3-4,9-12,14H2,1-2H3,(H,23,24)
InChIKeyOEQAMXNOKSZRKN-UHFFFAOYSA-N
MW465.59 g/mol
LogP4.14
Rot. Bonds9

About ethyl 2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate

ethyl 2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate (PubChem CID 18593902) has the molecular formula C22H27NO6S2 and a molecular weight of 465.59 g/mol. Its IUPAC name is ethyl 2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate
PubChem CID18593902
Molecular FormulaC22H27NO6S2
Molecular Weight465.59 g/mol
Exact Mass465.13
IUPAC Nameethyl 2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate
SMILESCCCOc1ccc(-c2csc(NC(=O)CC3CCS(=O)(=O)C3)c2C(=O)OCC)cc1
InChIInChI=1S/C22H27NO6S2/c1-3-10-29-17-7-5-16(6-8-17)18-13-30-21(20(18)22(25)28-4-2)23-19(24)12-15-9-11-31(26,27)14-15/h5-8,13,15H,3-4,9-12,14H2,1-2H3,(H,23,24)
InChIKeyOEQAMXNOKSZRKN-UHFFFAOYSA-N
XLogP4.14
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.59
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[2-(2,4-dimethoxyphenyl)acetyl]amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate
CID 84563502
ethyl 2-[[2-(4-ethoxyphenyl)acetyl]amino]-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 28693073
2-[(3R)-1,1-dioxothiolan-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 9043155
ethyl 2-[[2-(cyclopropanecarbonyloxy)acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 7863303
ethyl 2-[4-(4-tert-butylphenoxy)butanoylamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 19184052
ethyl 2-[4-[4-(2-methylbutan-2-yl)phenoxy]butanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 19237094
ethyl 2-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7222727
ethyl 4-(4-ethoxyphenyl)-2-(2-ethylbutanoylamino)thiophene-3-carboxylate
CID 35569964
ethyl 2-(3-cyclohexylpropanoylamino)-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 28693110
3-[[3-ethoxycarbonyl-4-(4-ethoxyphenyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 73129788
ethyl 2-benzamido-4-(4-ethoxyphenyl)thiophene-3-carboxylate
CID 2218990
ethyl 4-(4-chlorophenyl)-2-(propanoylamino)thiophene-3-carboxylate
CID 725127

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate (CID 18593902) is ethyl 2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate is CCCOc1ccc(-c2csc(NC(=O)CC3CCS(=O)(=O)C3)c2C(=O)OCC)cc1.
What is the InChIKey of ethyl 2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate?
The InChIKey is OEQAMXNOKSZRKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO6S2/c1-3-10-29-17-7-5-16(6-8-17)18-13-30-21(20(18)22(25)28-4-2)23-19(24)12-15-9-11-31(26,27)14-15/h5-8,13,15H,3-4,9-12,14H2,1-2H3,(H,23,24).
What are the key properties of ethyl 2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate?
ethyl 2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate has a molecular weight of 465.59 g/mol, XLogP of 4.14, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 18593902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).