ethyl 5-carbamoyl-4-methyl-2-[3-(4-nitrophenyl)prop-2-enoylamino]thiophene-3-carboxylate

C18H17N3O6S — CID 3484458

IUPACethyl 5-carbamoyl-4-methyl-2-[3-(4-nitrophenyl)prop-2-enoylamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C=Cc2ccc([N+](=O)[O-])cc2)sc(C(N)=O)c1C
InChIInChI=1S/C18H17N3O6S/c1-3-27-18(24)14-10(2)15(16(19)23)28-17(14)20-13(22)9-6-11-4-7-12(8-5-11)21(25)26/h4-9H,3H2,1-2H3,(H2,19,23)(H,20,22)
InChIKeyOSUVLLAOAWTRED-UHFFFAOYSA-N
MW403.42 g/mol
LogP2.89
Rot. Bonds7

About ethyl 5-carbamoyl-4-methyl-2-[3-(4-nitrophenyl)prop-2-enoylamino]thiophene-3-carboxylate

ethyl 5-carbamoyl-4-methyl-2-[3-(4-nitrophenyl)prop-2-enoylamino]thiophene-3-carboxylate (PubChem CID 3484458) has the molecular formula C18H17N3O6S and a molecular weight of 403.42 g/mol. Its IUPAC name is ethyl 5-carbamoyl-4-methyl-2-[3-(4-nitrophenyl)prop-2-enoylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-carbamoyl-4-methyl-2-[3-(4-nitrophenyl)prop-2-enoylamino]thiophene-3-carboxylate
PubChem CID3484458
Molecular FormulaC18H17N3O6S
Molecular Weight403.42 g/mol
Exact Mass403.08
IUPAC Nameethyl 5-carbamoyl-4-methyl-2-[3-(4-nitrophenyl)prop-2-enoylamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C=Cc2ccc([N+](=O)[O-])cc2)sc(C(N)=O)c1C
InChIInChI=1S/C18H17N3O6S/c1-3-27-18(24)14-10(2)15(16(19)23)28-17(14)20-13(22)9-6-11-4-7-12(8-5-11)21(25)26/h4-9H,3H2,1-2H3,(H2,19,23)(H,20,22)
InChIKeyOSUVLLAOAWTRED-UHFFFAOYSA-N
XLogP2.89
TPSA141.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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
ethyl 5-carbamoyl-4-methyl-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
CID 1292532
ethyl 5-acetyl-4-methyl-2-[3-(4-methylphenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 1351593
diethyl 5-[3-(4-fluorophenyl)prop-2-enoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 1106082
ethyl 5-methyl-4-(4-nitrophenyl)-2-(3-phenylprop-2-enoylamino)thiophene-3-carboxylate
CID 5179461
ethyl N-[4,5-dimethyl-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]thiophene-3-carbonyl]carbamate
CID 7521084
ethyl 5-methyl-4-(4-nitrophenyl)-2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 4132352
diethyl 5-[[(Z)-3-[3-(3,5-dinitrophenoxy)phenyl]prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 44662433
ethyl 5-acetyl-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate
CID 1083542
ethyl 4-(4-methylphenyl)-2-[3-(4-nitrophenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 4095036
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-[3-(4-nitrophenyl)prop-2-enoylamino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-carbamoyl-4-methyl-2-[3-(4-nitrophenyl)prop-2-enoylamino]thiophene-3-carboxylate (CID 3484458) is ethyl 5-carbamoyl-4-methyl-2-[3-(4-nitrophenyl)prop-2-enoylamino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-carbamoyl-4-methyl-2-[3-(4-nitrophenyl)prop-2-enoylamino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-carbamoyl-4-methyl-2-[3-(4-nitrophenyl)prop-2-enoylamino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C=Cc2ccc([N+](=O)[O-])cc2)sc(C(N)=O)c1C.
What is the InChIKey of ethyl 5-carbamoyl-4-methyl-2-[3-(4-nitrophenyl)prop-2-enoylamino]thiophene-3-carboxylate?
The InChIKey is OSUVLLAOAWTRED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O6S/c1-3-27-18(24)14-10(2)15(16(19)23)28-17(14)20-13(22)9-6-11-4-7-12(8-5-11)21(25)26/h4-9H,3H2,1-2H3,(H2,19,23)(H,20,22).
What are the key properties of ethyl 5-carbamoyl-4-methyl-2-[3-(4-nitrophenyl)prop-2-enoylamino]thiophene-3-carboxylate?
ethyl 5-carbamoyl-4-methyl-2-[3-(4-nitrophenyl)prop-2-enoylamino]thiophene-3-carboxylate has a molecular weight of 403.42 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-carbamoyl-4-methyl-2-[3-(4-nitrophenyl)prop-2-enoylamino]thiophene-3-carboxylate is sourced from PubChem (CID 3484458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).