ethyl 2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C21H20N2O4S — CID 4549452

IUPACethyl 2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2c(-c3ccccc3)noc2C)sc2c1CCC2
InChIInChI=1S/C21H20N2O4S/c1-3-26-21(25)17-14-10-7-11-15(14)28-20(17)22-19(24)16-12(2)27-23-18(16)13-8-5-4-6-9-13/h4-6,8-9H,3,7,10-11H2,1-2H3,(H,22,24)
InChIKeyGNQOEKKYIFWHAW-UHFFFAOYSA-N
MW396.47 g/mol
LogP4.63
Rot. Bonds5

About ethyl 2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

ethyl 2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 4549452) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is ethyl 2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID4549452
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Nameethyl 2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2c(-c3ccccc3)noc2C)sc2c1CCC2
InChIInChI=1S/C21H20N2O4S/c1-3-26-21(25)17-14-10-7-11-15(14)28-20(17)22-19(24)16-12(2)27-23-18(16)13-8-5-4-6-9-13/h4-6,8-9H,3,7,10-11H2,1-2H3,(H,22,24)
InChIKeyGNQOEKKYIFWHAW-UHFFFAOYSA-N
XLogP4.63
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[(3-methyl-2-phenylquinoline-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5057456
ethyl 2-[(4-benzylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4071851
methyl 6-(2-methylbutan-2-yl)-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3637662
ethyl 2-[[2-(4-methoxyphenyl)-3-methylquinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3457041
ethyl 2-(anthracene-9-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23876539
ethyl 2-[(2-methylsulfanylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 7065773
ethyl 2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 16566735
ethyl 2-(naphthalene-1-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1049875
ethyl 2-[(2,3,6-trichlorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19171025
ethyl 2-[(2,6-difluorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3353627
ethyl 2-[(3,4-dimethylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 708969
ethyl 2-[(3-methyl-1,2-oxazole-5-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 16879831

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 4549452) is ethyl 2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2c(-c3ccccc3)noc2C)sc2c1CCC2.
What is the InChIKey of ethyl 2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is GNQOEKKYIFWHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-3-26-21(25)17-14-10-7-11-15(14)28-20(17)22-19(24)16-12(2)27-23-18(16)13-8-5-4-6-9-13/h4-6,8-9H,3,7,10-11H2,1-2H3,(H,22,24).
What are the key properties of ethyl 2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
ethyl 2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 396.47 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 4549452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).