ethyl 2-[3-(furan-2-yl)prop-2-enoylamino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate

C19H21NO5S — CID 1366894

IUPACethyl 2-[3-(furan-2-yl)prop-2-enoylamino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C=Cc2ccco2)sc2c1CC(C)(C)OC2
InChIInChI=1S/C19H21NO5S/c1-4-23-18(22)16-13-10-19(2,3)25-11-14(13)26-17(16)20-15(21)8-7-12-6-5-9-24-12/h5-9H,4,10-11H2,1-3H3,(H,20,21)
InChIKeyBETJCXXECOVNHR-UHFFFAOYSA-N
MW375.45 g/mol
LogP4.02
Rot. Bonds5

About ethyl 2-[3-(furan-2-yl)prop-2-enoylamino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate

ethyl 2-[3-(furan-2-yl)prop-2-enoylamino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate (PubChem CID 1366894) has the molecular formula C19H21NO5S and a molecular weight of 375.45 g/mol. Its IUPAC name is ethyl 2-[3-(furan-2-yl)prop-2-enoylamino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-(furan-2-yl)prop-2-enoylamino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate
PubChem CID1366894
Molecular FormulaC19H21NO5S
Molecular Weight375.45 g/mol
Exact Mass375.11
IUPAC Nameethyl 2-[3-(furan-2-yl)prop-2-enoylamino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C=Cc2ccco2)sc2c1CC(C)(C)OC2
InChIInChI=1S/C19H21NO5S/c1-4-23-18(22)16-13-10-19(2,3)25-11-14(13)26-17(16)20-15(21)8-7-12-6-5-9-24-12/h5-9H,4,10-11H2,1-3H3,(H,20,21)
InChIKeyBETJCXXECOVNHR-UHFFFAOYSA-N
XLogP4.02
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[3-(furan-2-yl)prop-2-enoylamino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 5-carbamoyl-2-[3-(furan-2-yl)prop-2-enoylamino]-4-methylthiophene-3-carboxylate
CID 4251166
ethyl 5,5-dimethyl-2-(pyridine-4-carbonylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate
CID 1212078
tert-butyl-[2-[(3-ethoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-2-oxoethyl]azanium
CID 7358319
4-[(3-ethoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-4-oxobutanoate
CID 7312856
ethyl 4-(4-chlorophenyl)-2-[3-(furan-2-yl)prop-2-enoylamino]thiophene-3-carboxylate
CID 1186696
(1R,2S,3R,4S)-3-[(3-ethoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 6981486
ethyl 5-(1,3-benzodioxol-5-ylmethyl)-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate
CID 2354115
ethyl 5,5-dimethyl-2-(3-morpholin-4-ium-4-ylpropanoylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate
CID 4753981
ethyl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4-naphthalen-2-ylthiophene-3-carboxylate
CID 6060721
ethyl 2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 5056225
ethyl 4-ethyl-2-[[2-[3-(furan-2-yl)prop-2-enoyloxy]acetyl]amino]-5-methylthiophene-3-carboxylate
CID 5216936
2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 844207

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(furan-2-yl)prop-2-enoylamino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate?
The IUPAC name of ethyl 2-[3-(furan-2-yl)prop-2-enoylamino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate (CID 1366894) is ethyl 2-[3-(furan-2-yl)prop-2-enoylamino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate.
What is the SMILES notation for ethyl 2-[3-(furan-2-yl)prop-2-enoylamino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate?
The canonical SMILES for ethyl 2-[3-(furan-2-yl)prop-2-enoylamino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate is CCOC(=O)c1c(NC(=O)C=Cc2ccco2)sc2c1CC(C)(C)OC2.
What is the InChIKey of ethyl 2-[3-(furan-2-yl)prop-2-enoylamino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate?
The InChIKey is BETJCXXECOVNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5S/c1-4-23-18(22)16-13-10-19(2,3)25-11-14(13)26-17(16)20-15(21)8-7-12-6-5-9-24-12/h5-9H,4,10-11H2,1-3H3,(H,20,21).
What are the key properties of ethyl 2-[3-(furan-2-yl)prop-2-enoylamino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate?
ethyl 2-[3-(furan-2-yl)prop-2-enoylamino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate has a molecular weight of 375.45 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(furan-2-yl)prop-2-enoylamino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate is sourced from PubChem (CID 1366894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).