ethyl 2-[(4-bromophenyl)methylideneamino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate

C20H23BrN2O3S — CID 4598633

IUPACethyl 2-[(4-bromophenyl)methylideneamino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(N=Cc2ccc(Br)cc2)sc(C(=O)N(CC)CC)c1C
InChIInChI=1S/C20H23BrN2O3S/c1-5-23(6-2)19(24)17-13(4)16(20(25)26-7-3)18(27-17)22-12-14-8-10-15(21)11-9-14/h8-12H,5-7H2,1-4H3
InChIKeyNXNAKISPFDFBAI-UHFFFAOYSA-N
MW451.39 g/mol
LogP5.23
Rot. Bonds7

About ethyl 2-[(4-bromophenyl)methylideneamino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate

ethyl 2-[(4-bromophenyl)methylideneamino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate (PubChem CID 4598633) has the molecular formula C20H23BrN2O3S and a molecular weight of 451.39 g/mol. Its IUPAC name is ethyl 2-[(4-bromophenyl)methylideneamino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-bromophenyl)methylideneamino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
PubChem CID4598633
Molecular FormulaC20H23BrN2O3S
Molecular Weight451.39 g/mol
Exact Mass450.06
IUPAC Nameethyl 2-[(4-bromophenyl)methylideneamino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(N=Cc2ccc(Br)cc2)sc(C(=O)N(CC)CC)c1C
InChIInChI=1S/C20H23BrN2O3S/c1-5-23(6-2)19(24)17-13(4)16(20(25)26-7-3)18(27-17)22-12-14-8-10-15(21)11-9-14/h8-12H,5-7H2,1-4H3
InChIKeyNXNAKISPFDFBAI-UHFFFAOYSA-N
XLogP5.23
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.39
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[3-(4-bromophenyl)prop-2-enoylamino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 1219738
methyl 2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 6111834
ethyl 5-(dimethylcarbamoyl)-2-(ethoxymethylideneamino)-4-methylthiophene-3-carboxylate
CID 54432745
ethyl 5-(diethylcarbamoyl)-2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxylate
CID 5065200
ethyl 5-(diethylcarbamoyl)-2-[[6-[[5-(diethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]carbamoyl]pyridine-2-carbonyl]amino]-4-methylthiophene-3-carboxylate
CID 4224886
ethyl 5-(diethylcarbamoyl)-2-[(4-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 1222296
diethyl 5-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-methylthiophene-2,4-dicarboxylate
CID 135592301
diethyl 5-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-methylthiophene-2,4-dicarboxylate
CID 4664556
ethyl 2-(3-chloropropanoylamino)-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 3416227
ethyl 5-(diethylcarbamoyl)-2-(furan-2-carbonylamino)-4-methylthiophene-3-carboxylate
CID 1221585
ethyl 2-[[4-(dimethylamino)phenyl]methylideneamino]-1-benzothiophene-3-carboxylate
CID 23774677
ethyl 2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 6070646

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-bromophenyl)methylideneamino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(4-bromophenyl)methylideneamino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate (CID 4598633) is ethyl 2-[(4-bromophenyl)methylideneamino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(4-bromophenyl)methylideneamino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(4-bromophenyl)methylideneamino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(N=Cc2ccc(Br)cc2)sc(C(=O)N(CC)CC)c1C.
What is the InChIKey of ethyl 2-[(4-bromophenyl)methylideneamino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The InChIKey is NXNAKISPFDFBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O3S/c1-5-23(6-2)19(24)17-13(4)16(20(25)26-7-3)18(27-17)22-12-14-8-10-15(21)11-9-14/h8-12H,5-7H2,1-4H3.
What are the key properties of ethyl 2-[(4-bromophenyl)methylideneamino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate?
ethyl 2-[(4-bromophenyl)methylideneamino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate has a molecular weight of 451.39 g/mol, XLogP of 5.23, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-bromophenyl)methylideneamino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 4598633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).