methyl 2-[[1-(furan-2-carbonylamino)-2-oxo-2-phenylethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C22H20N2O5S — CID 3852585

IUPACmethyl 2-[[1-(furan-2-carbonylamino)-2-oxo-2-phenylethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(NC(=O)c2ccco2)C(=O)c2ccccc2)sc2c1CCC2
InChIInChI=1S/C22H20N2O5S/c1-28-22(27)17-14-9-5-11-16(14)30-21(17)24-19(18(25)13-7-3-2-4-8-13)23-20(26)15-10-6-12-29-15/h2-4,6-8,10,12,19,24H,5,9,11H2,1H3,(H,23,26)
InChIKeyIUGTZPWDHWHPDA-UHFFFAOYSA-N
MW424.48 g/mol
LogP3.67
Rot. Bonds7

About methyl 2-[[1-(furan-2-carbonylamino)-2-oxo-2-phenylethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

methyl 2-[[1-(furan-2-carbonylamino)-2-oxo-2-phenylethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 3852585) has the molecular formula C22H20N2O5S and a molecular weight of 424.48 g/mol. Its IUPAC name is methyl 2-[[1-(furan-2-carbonylamino)-2-oxo-2-phenylethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[1-(furan-2-carbonylamino)-2-oxo-2-phenylethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID3852585
Molecular FormulaC22H20N2O5S
Molecular Weight424.48 g/mol
Exact Mass424.11
IUPAC Namemethyl 2-[[1-(furan-2-carbonylamino)-2-oxo-2-phenylethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(NC(=O)c2ccco2)C(=O)c2ccccc2)sc2c1CCC2
InChIInChI=1S/C22H20N2O5S/c1-28-22(27)17-14-9-5-11-16(14)30-21(17)24-19(18(25)13-7-3-2-4-8-13)23-20(26)15-10-6-12-29-15/h2-4,6-8,10,12,19,24H,5,9,11H2,1H3,(H,23,26)
InChIKeyIUGTZPWDHWHPDA-UHFFFAOYSA-N
XLogP3.67
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl 2-[[1-(furan-2-carbonylamino)-2-oxo-2-phenylethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-(furan-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 969300
N-[(1S)-1-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-(4-methylphenyl)-2-oxoethyl]furan-2-carboxamide
CID 7024999
N-[1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-2-phenylethyl]furan-2-carboxamide
CID 3106356
2-[[(1R)-1-benzamido-2-oxo-2-phenylethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1051845
methyl 2-[(furan-2-carbonylamino)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4508312
methyl 2-[[(1R)-1-benzamido-2,2,2-trichloroethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1098571
ethyl 2-[[(1R)-2,2,2-trichloro-1-(furan-2-carbonylamino)ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2302548
methyl 2-[[(1S)-2,2,2-trichloro-1-[(2-phenylacetyl)amino]ethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1098568
N-[(1S)-1-(4-methoxyanilino)-2-oxo-2-phenylethyl]furan-2-carboxamide
CID 984908
methyl 2-[[5-(furan-2-carbonylamino)-3-methylthiophene-2-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 52638589
methyl 2-[[1,1,1,3,3,3-hexafluoro-2-(furan-2-carbonylamino)propan-2-yl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 1046773
methyl 2-[[3-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4161537

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(furan-2-carbonylamino)-2-oxo-2-phenylethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[1-(furan-2-carbonylamino)-2-oxo-2-phenylethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 3852585) is methyl 2-[[1-(furan-2-carbonylamino)-2-oxo-2-phenylethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[1-(furan-2-carbonylamino)-2-oxo-2-phenylethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[1-(furan-2-carbonylamino)-2-oxo-2-phenylethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(NC(=O)c2ccco2)C(=O)c2ccccc2)sc2c1CCC2.
What is the InChIKey of methyl 2-[[1-(furan-2-carbonylamino)-2-oxo-2-phenylethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is IUGTZPWDHWHPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O5S/c1-28-22(27)17-14-9-5-11-16(14)30-21(17)24-19(18(25)13-7-3-2-4-8-13)23-20(26)15-10-6-12-29-15/h2-4,6-8,10,12,19,24H,5,9,11H2,1H3,(H,23,26).
What are the key properties of methyl 2-[[1-(furan-2-carbonylamino)-2-oxo-2-phenylethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
methyl 2-[[1-(furan-2-carbonylamino)-2-oxo-2-phenylethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 424.48 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-(furan-2-carbonylamino)-2-oxo-2-phenylethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 3852585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).