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

C21H24N2O4S — CID 1292532

IUPACethyl 5-carbamoyl-4-methyl-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)/C=C/c2ccc(C(C)C)cc2)sc(C(N)=O)c1C
InChIInChI=1S/C21H24N2O4S/c1-5-27-21(26)17-13(4)18(19(22)25)28-20(17)23-16(24)11-8-14-6-9-15(10-7-14)12(2)3/h6-12H,5H2,1-4H3,(H2,22,25)(H,23,24)/b11-8+
InChIKeyFKOAXRJXCIMUMG-DHZHZOJOSA-N
MW400.50 g/mol
LogP4.11
Rot. Bonds7

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

ethyl 5-carbamoyl-4-methyl-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate (PubChem CID 1292532) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is ethyl 5-carbamoyl-4-methyl-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-carbamoyl-4-methyl-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
PubChem CID1292532
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Nameethyl 5-carbamoyl-4-methyl-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)/C=C/c2ccc(C(C)C)cc2)sc(C(N)=O)c1C
InChIInChI=1S/C21H24N2O4S/c1-5-27-21(26)17-13(4)18(19(22)25)28-20(17)23-16(24)11-8-14-6-9-15(10-7-14)12(2)3/h6-12H,5H2,1-4H3,(H2,22,25)(H,23,24)/b11-8+
InChIKeyFKOAXRJXCIMUMG-DHZHZOJOSA-N
XLogP4.11
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 5-carbamoyl-4-methyl-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 6070646
ethyl 5-carbamoyl-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-3-carboxylate
CID 1219895
2-O-benzyl 4-O-ethyl 3-methyl-5-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]thiophene-2,4-dicarboxylate
CID 28693893
ethyl 5-carbamoyl-4-methyl-2-[3-(4-nitrophenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 3484458
dipropan-2-yl 3-methyl-5-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-2,4-dicarboxylate
CID 4295412
4,5-dimethyl-2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-3-carboxamide
CID 3541829
diethyl 5-[3-(4-fluorophenyl)prop-2-enoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 1106082
ethyl 5-acetyl-4-methyl-2-[3-(4-methylphenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 1351593
methyl 4,5-dimethyl-2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 1001361
ethyl 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 84560424
ethyl 5-acetyl-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate
CID 1083542
ethyl 2-[3-(4-bromophenyl)prop-2-enoylamino]-4,5-dimethylthiophene-3-carboxylate
CID 5128113

Frequently Asked Questions

What is the IUPAC name of ethyl 5-carbamoyl-4-methyl-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-carbamoyl-4-methyl-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate (CID 1292532) is ethyl 5-carbamoyl-4-methyl-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-carbamoyl-4-methyl-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-carbamoyl-4-methyl-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)/C=C/c2ccc(C(C)C)cc2)sc(C(N)=O)c1C.
What is the InChIKey of ethyl 5-carbamoyl-4-methyl-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate?
The InChIKey is FKOAXRJXCIMUMG-DHZHZOJOSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-5-27-21(26)17-13(4)18(19(22)25)28-20(17)23-16(24)11-8-14-6-9-15(10-7-14)12(2)3/h6-12H,5H2,1-4H3,(H2,22,25)(H,23,24)/b11-8+.
What are the key properties of ethyl 5-carbamoyl-4-methyl-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate?
ethyl 5-carbamoyl-4-methyl-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate has a molecular weight of 400.50 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-carbamoyl-4-methyl-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 1292532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).