methyl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C16H15NO4S — CID 727619

IUPACmethyl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)/C=C/c2ccco2)sc2c1CCC2
InChIInChI=1S/C16H15NO4S/c1-20-16(19)14-11-5-2-6-12(11)22-15(14)17-13(18)8-7-10-4-3-9-21-10/h3-4,7-9H,2,5-6H2,1H3,(H,17,18)/b8-7+
InChIKeyMLYPZMWBDCJUNR-BQYQJAHWSA-N
MW317.37 g/mol
LogP3.27
Rot. Bonds4

About methyl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

methyl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 727619) has the molecular formula C16H15NO4S and a molecular weight of 317.37 g/mol. Its IUPAC name is methyl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID727619
Molecular FormulaC16H15NO4S
Molecular Weight317.37 g/mol
Exact Mass317.07
IUPAC Namemethyl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)/C=C/c2ccco2)sc2c1CCC2
InChIInChI=1S/C16H15NO4S/c1-20-16(19)14-11-5-2-6-12(11)22-15(14)17-13(18)8-7-10-4-3-9-21-10/h3-4,7-9H,2,5-6H2,1H3,(H,17,18)/b8-7+
InChIKeyMLYPZMWBDCJUNR-BQYQJAHWSA-N
XLogP3.27
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 727619) is methyl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)/C=C/c2ccco2)sc2c1CCC2.
What is the InChIKey of methyl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is MLYPZMWBDCJUNR-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H15NO4S/c1-20-16(19)14-11-5-2-6-12(11)22-15(14)17-13(18)8-7-10-4-3-9-21-10/h3-4,7-9H,2,5-6H2,1H3,(H,17,18)/b8-7+.
What are the key properties of methyl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
methyl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 317.37 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 727619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).