ethyl 2-[3-(4-tert-butylphenyl)prop-2-enoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate

C28H30N2O4S — CID 3810464

IUPACethyl 2-[3-(4-tert-butylphenyl)prop-2-enoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C=Cc2ccc(C(C)(C)C)cc2)sc(C(=O)Nc2ccccc2)c1C
InChIInChI=1S/C28H30N2O4S/c1-6-34-27(33)23-18(2)24(25(32)29-21-10-8-7-9-11-21)35-26(23)30-22(31)17-14-19-12-15-20(16-13-19)28(3,4)5/h7-17H,6H2,1-5H3,(H,29,32)(H,30,31)
InChIKeyKOHTZRHMUIVFRN-UHFFFAOYSA-N
MW490.63 g/mol
LogP6.43
Rot. Bonds7

About ethyl 2-[3-(4-tert-butylphenyl)prop-2-enoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate

ethyl 2-[3-(4-tert-butylphenyl)prop-2-enoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate (PubChem CID 3810464) has the molecular formula C28H30N2O4S and a molecular weight of 490.63 g/mol. Its IUPAC name is ethyl 2-[3-(4-tert-butylphenyl)prop-2-enoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-(4-tert-butylphenyl)prop-2-enoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
PubChem CID3810464
Molecular FormulaC28H30N2O4S
Molecular Weight490.63 g/mol
Exact Mass490.19
IUPAC Nameethyl 2-[3-(4-tert-butylphenyl)prop-2-enoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C=Cc2ccc(C(C)(C)C)cc2)sc(C(=O)Nc2ccccc2)c1C
InChIInChI=1S/C28H30N2O4S/c1-6-34-27(33)23-18(2)24(25(32)29-21-10-8-7-9-11-21)35-26(23)30-22(31)17-14-19-12-15-20(16-13-19)28(3,4)5/h7-17H,6H2,1-5H3,(H,29,32)(H,30,31)
InChIKeyKOHTZRHMUIVFRN-UHFFFAOYSA-N
XLogP6.43
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.63
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-carbamoyl-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-3-carboxylate
CID 1219895
ethyl 2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-1-benzothiophene-3-carboxylate
CID 6075714
2-O-tert-butyl 4-O-ethyl 3-methyl-5-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiophene-2,4-dicarboxylate
CID 6182085
dipropan-2-yl 5-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 6367712
2-O-tert-butyl 4-O-ethyl 5-[3-(4-bromophenyl)prop-2-enoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 4598318
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
ethyl 5-[(4-chlorophenyl)carbamoyl]-2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate
CID 84563985
ethyl 2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 6070646
ethyl 5-acetyl-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate
CID 1083542
ethyl 2-benzamido-5-[(4-ethoxycarbonylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 994187
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 2-[3-(4-tert-butylphenyl)prop-2-enoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[3-(4-tert-butylphenyl)prop-2-enoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate (CID 3810464) is ethyl 2-[3-(4-tert-butylphenyl)prop-2-enoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[3-(4-tert-butylphenyl)prop-2-enoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[3-(4-tert-butylphenyl)prop-2-enoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C=Cc2ccc(C(C)(C)C)cc2)sc(C(=O)Nc2ccccc2)c1C.
What is the InChIKey of ethyl 2-[3-(4-tert-butylphenyl)prop-2-enoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate?
The InChIKey is KOHTZRHMUIVFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O4S/c1-6-34-27(33)23-18(2)24(25(32)29-21-10-8-7-9-11-21)35-26(23)30-22(31)17-14-19-12-15-20(16-13-19)28(3,4)5/h7-17H,6H2,1-5H3,(H,29,32)(H,30,31).
What are the key properties of ethyl 2-[3-(4-tert-butylphenyl)prop-2-enoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate?
ethyl 2-[3-(4-tert-butylphenyl)prop-2-enoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate has a molecular weight of 490.63 g/mol, XLogP of 6.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(4-tert-butylphenyl)prop-2-enoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate is sourced from PubChem (CID 3810464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).