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

C22H25BrN2O4S — CID 1219738

IUPACethyl 2-[3-(4-bromophenyl)prop-2-enoylamino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C=Cc2ccc(Br)cc2)sc(C(=O)N(CC)CC)c1C
InChIInChI=1S/C22H25BrN2O4S/c1-5-25(6-2)21(27)19-14(4)18(22(28)29-7-3)20(30-19)24-17(26)13-10-15-8-11-16(23)12-9-15/h8-13H,5-7H2,1-4H3,(H,24,26)
InChIKeyORTVFKMUYYQPHI-UHFFFAOYSA-N
MW493.42 g/mol
LogP5.13
Rot. Bonds8

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

ethyl 2-[3-(4-bromophenyl)prop-2-enoylamino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate (PubChem CID 1219738) has the molecular formula C22H25BrN2O4S and a molecular weight of 493.42 g/mol. Its IUPAC name is ethyl 2-[3-(4-bromophenyl)prop-2-enoylamino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-(4-bromophenyl)prop-2-enoylamino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
PubChem CID1219738
Molecular FormulaC22H25BrN2O4S
Molecular Weight493.42 g/mol
Exact Mass492.07
IUPAC Nameethyl 2-[3-(4-bromophenyl)prop-2-enoylamino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C=Cc2ccc(Br)cc2)sc(C(=O)N(CC)CC)c1C
InChIInChI=1S/C22H25BrN2O4S/c1-5-25(6-2)21(27)19-14(4)18(22(28)29-7-3)20(30-19)24-17(26)13-10-15-8-11-16(23)12-9-15/h8-13H,5-7H2,1-4H3,(H,24,26)
InChIKeyORTVFKMUYYQPHI-UHFFFAOYSA-N
XLogP5.13
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.42
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 6111834
ethyl 2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 6070646
ethyl 2-[3-(4-bromophenyl)prop-2-enoylamino]-4,5-dimethylthiophene-3-carboxylate
CID 5128113
ethyl 5-(diethylcarbamoyl)-2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxylate
CID 5065200
2-O-tert-butyl 4-O-ethyl 5-[3-(4-bromophenyl)prop-2-enoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 4598318
ethyl 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 84560424
ethyl 5-(dimethylcarbamoyl)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate
CID 6186022
propan-2-yl 5-(diethylcarbamoyl)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxylate
CID 1001069
methyl 5-(diethylcarbamoyl)-2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate
CID 6075125
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 2-[(4-bromophenyl)methylideneamino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 4598633

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(4-bromophenyl)prop-2-enoylamino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[3-(4-bromophenyl)prop-2-enoylamino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate (CID 1219738) is ethyl 2-[3-(4-bromophenyl)prop-2-enoylamino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[3-(4-bromophenyl)prop-2-enoylamino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[3-(4-bromophenyl)prop-2-enoylamino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C=Cc2ccc(Br)cc2)sc(C(=O)N(CC)CC)c1C.
What is the InChIKey of ethyl 2-[3-(4-bromophenyl)prop-2-enoylamino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The InChIKey is ORTVFKMUYYQPHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN2O4S/c1-5-25(6-2)21(27)19-14(4)18(22(28)29-7-3)20(30-19)24-17(26)13-10-15-8-11-16(23)12-9-15/h8-13H,5-7H2,1-4H3,(H,24,26).
What are the key properties of ethyl 2-[3-(4-bromophenyl)prop-2-enoylamino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate?
ethyl 2-[3-(4-bromophenyl)prop-2-enoylamino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate has a molecular weight of 493.42 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(4-bromophenyl)prop-2-enoylamino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 1219738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).