propan-2-yl 4-ethyl-5-methyl-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]thiophene-3-carboxylate

C20H22N2O5S — CID 6041921

IUPACpropan-2-yl 4-ethyl-5-methyl-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
SMILESCCc1c(C)sc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c1C(=O)OC(C)C
InChIInChI=1S/C20H22N2O5S/c1-5-16-13(4)28-19(18(16)20(24)27-12(2)3)21-17(23)10-9-14-7-6-8-15(11-14)22(25)26/h6-12H,5H2,1-4H3,(H,21,23)/b10-9+
InChIKeyFRMGOFKEXBOQPI-MDZDMXLPSA-N
MW402.47 g/mol
LogP4.74
Rot. Bonds7

About propan-2-yl 4-ethyl-5-methyl-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]thiophene-3-carboxylate

propan-2-yl 4-ethyl-5-methyl-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]thiophene-3-carboxylate (PubChem CID 6041921) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is propan-2-yl 4-ethyl-5-methyl-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-ethyl-5-methyl-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
PubChem CID6041921
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Namepropan-2-yl 4-ethyl-5-methyl-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
SMILESCCc1c(C)sc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c1C(=O)OC(C)C
InChIInChI=1S/C20H22N2O5S/c1-5-16-13(4)28-19(18(16)20(24)27-12(2)3)21-17(23)10-9-14-7-6-8-15(11-14)22(25)26/h6-12H,5H2,1-4H3,(H,21,23)/b10-9+
InChIKeyFRMGOFKEXBOQPI-MDZDMXLPSA-N
XLogP4.74
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6047757
methyl 4-(4-ethoxyphenyl)-5-methyl-2-[3-(3-nitrophenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 4649269
methyl 2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-1-benzothiophene-3-carboxylate
CID 7673149
ethyl 4-ethyl-5-methyl-2-[3-(4-methylphenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 3338956
ethyl 5-methyl-4-(4-nitrophenyl)-2-(3-phenylprop-2-enoylamino)thiophene-3-carboxylate
CID 5179461
N-(3-ethylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 844866
methyl 5-(dimethylcarbamoyl)-4-methyl-2-[3-(3-nitrophenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 1001257
(E)-N-(2-ethyl-6-methylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 874179
ethyl 4-ethyl-2-[3-(4-methoxyphenyl)prop-2-enoylamino]-5-methylthiophene-3-carboxylate
CID 5092745
methyl 2-[3-(3-nitrophenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1107587
methyl 2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1107588
propan-2-yl 2-[3-(4-nitrophenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1008170

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-ethyl-5-methyl-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]thiophene-3-carboxylate?
The IUPAC name of propan-2-yl 4-ethyl-5-methyl-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]thiophene-3-carboxylate (CID 6041921) is propan-2-yl 4-ethyl-5-methyl-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for propan-2-yl 4-ethyl-5-methyl-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]thiophene-3-carboxylate?
The canonical SMILES for propan-2-yl 4-ethyl-5-methyl-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]thiophene-3-carboxylate is CCc1c(C)sc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 4-ethyl-5-methyl-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]thiophene-3-carboxylate?
The InChIKey is FRMGOFKEXBOQPI-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-5-16-13(4)28-19(18(16)20(24)27-12(2)3)21-17(23)10-9-14-7-6-8-15(11-14)22(25)26/h6-12H,5H2,1-4H3,(H,21,23)/b10-9+.
What are the key properties of propan-2-yl 4-ethyl-5-methyl-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]thiophene-3-carboxylate?
propan-2-yl 4-ethyl-5-methyl-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]thiophene-3-carboxylate has a molecular weight of 402.47 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-ethyl-5-methyl-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 6041921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).