ethyl 2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate

C19H18Cl2N2O4S — CID 46647839

IUPACethyl 2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)/C=C/c2ccc(Cl)c(Cl)c2)sc(C(=O)NC)c1C
InChIInChI=1S/C19H18Cl2N2O4S/c1-4-27-19(26)15-10(2)16(17(25)22-3)28-18(15)23-14(24)8-6-11-5-7-12(20)13(21)9-11/h5-9H,4H2,1-3H3,(H,22,25)(H,23,24)/b8-6+
InChIKeySCFWCNIAWLURGO-SOFGYWHQSA-N
MW441.34 g/mol
LogP4.55
Rot. Bonds6

About ethyl 2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate

ethyl 2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate (PubChem CID 46647839) has the molecular formula C19H18Cl2N2O4S and a molecular weight of 441.34 g/mol. Its IUPAC name is ethyl 2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
PubChem CID46647839
Molecular FormulaC19H18Cl2N2O4S
Molecular Weight441.34 g/mol
Exact Mass440.04
IUPAC Nameethyl 2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)/C=C/c2ccc(Cl)c(Cl)c2)sc(C(=O)NC)c1C
InChIInChI=1S/C19H18Cl2N2O4S/c1-4-27-19(26)15-10(2)16(17(25)22-3)28-18(15)23-14(24)8-6-11-5-7-12(20)13(21)9-11/h5-9H,4H2,1-3H3,(H,22,25)(H,23,24)/b8-6+
InChIKeySCFWCNIAWLURGO-SOFGYWHQSA-N
XLogP4.55
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.34
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 4-methyl-5-(methylcarbamoyl)-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
CID 27907554
ethyl 5-acetyl-4-methyl-2-[3-(4-methylphenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 1351593
ethyl 5-acetyl-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate
CID 1083542
diethyl 5-[3-(4-fluorophenyl)prop-2-enoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 1106082
ethyl 5-[(4-chlorophenyl)carbamoyl]-2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate
CID 84563985
ethyl 5-acetyl-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate
CID 1186008
diethyl 5-[[(E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 1183523
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-(4-propan-2-ylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
CID 1292532
ethyl 2-[(2-chloro-5-methylsulfanylbenzoyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 34170537
ethyl 5-carbamoyl-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-3-carboxylate
CID 1219895
2-O-tert-butyl 4-O-ethyl 3-methyl-5-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiophene-2,4-dicarboxylate
CID 6182085

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate (CID 46647839) is ethyl 2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)/C=C/c2ccc(Cl)c(Cl)c2)sc(C(=O)NC)c1C.
What is the InChIKey of ethyl 2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate?
The InChIKey is SCFWCNIAWLURGO-SOFGYWHQSA-N. The full InChI is InChI=1S/C19H18Cl2N2O4S/c1-4-27-19(26)15-10(2)16(17(25)22-3)28-18(15)23-14(24)8-6-11-5-7-12(20)13(21)9-11/h5-9H,4H2,1-3H3,(H,22,25)(H,23,24)/b8-6+.
What are the key properties of ethyl 2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate?
ethyl 2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate has a molecular weight of 441.34 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate is sourced from PubChem (CID 46647839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).