methyl 5-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-4-cyano-3-methylthiophene-2-carboxylate

C21H22N2O3S — CID 1022810

IUPACmethyl 5-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-4-cyano-3-methylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(NC(=O)/C=C/c2ccc(C(C)(C)C)cc2)c(C#N)c1C
InChIInChI=1S/C21H22N2O3S/c1-13-16(12-22)19(27-18(13)20(25)26-5)23-17(24)11-8-14-6-9-15(10-7-14)21(2,3)4/h6-11H,1-5H3,(H,23,24)/b11-8+
InChIKeyDSBZFQWJWBKSCM-DHZHZOJOSA-N
MW382.49 g/mol
LogP4.66
Rot. Bonds4

About methyl 5-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-4-cyano-3-methylthiophene-2-carboxylate

methyl 5-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-4-cyano-3-methylthiophene-2-carboxylate (PubChem CID 1022810) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is methyl 5-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-4-cyano-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-4-cyano-3-methylthiophene-2-carboxylate
PubChem CID1022810
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Namemethyl 5-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-4-cyano-3-methylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(NC(=O)/C=C/c2ccc(C(C)(C)C)cc2)c(C#N)c1C
InChIInChI=1S/C21H22N2O3S/c1-13-16(12-22)19(27-18(13)20(25)26-5)23-17(24)11-8-14-6-9-15(10-7-14)21(2,3)4/h6-11H,1-5H3,(H,23,24)/b11-8+
InChIKeyDSBZFQWJWBKSCM-DHZHZOJOSA-N
XLogP4.66
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_D(3)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 5-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-4-cyano-3-methylthiophene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-cyano-5-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-3-methylthiophene-2-carboxylate
CID 1220723
propan-2-yl 4-cyano-3-methyl-5-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-2-carboxylate
CID 1221546
dipropan-2-yl 5-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 6367712
methyl 4-cyano-5-[[4-[(3-cyano-5-methoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]benzoyl]amino]-3-methylthiophene-2-carboxylate
CID 4640060
(E)-3-(4-tert-butylphenyl)-N-(3-cyano-4,5-dimethylfuran-2-yl)prop-2-enamide
CID 108762807
4-cyano-N,N-diethyl-3-methyl-5-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]thiophene-2-carboxamide
CID 6064426
propan-2-yl 4-cyano-3-methyl-5-(3-thiophen-2-ylprop-2-enoylamino)thiophene-2-carboxylate
CID 4285364
ethyl 4-cyano-3-methyl-5-[[(Z)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]thiophene-2-carboxylate
CID 92900725
ethyl 4-cyano-3-methyl-5-(3-thiophen-2-ylprop-2-enoylamino)thiophene-2-carboxylate
CID 5220671
methyl 4-carbamoyl-3-methyl-5-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-2-carboxylate
CID 44918669
ethyl 4-cyano-5-[[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-3-methylthiophene-2-carboxylate
CID 19578457
ethyl 2-[3-(4-tert-butylphenyl)prop-2-enoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 3810464

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-4-cyano-3-methylthiophene-2-carboxylate?
The IUPAC name of methyl 5-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-4-cyano-3-methylthiophene-2-carboxylate (CID 1022810) is methyl 5-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-4-cyano-3-methylthiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-4-cyano-3-methylthiophene-2-carboxylate?
The canonical SMILES for methyl 5-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-4-cyano-3-methylthiophene-2-carboxylate is COC(=O)c1sc(NC(=O)/C=C/c2ccc(C(C)(C)C)cc2)c(C#N)c1C.
What is the InChIKey of methyl 5-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-4-cyano-3-methylthiophene-2-carboxylate?
The InChIKey is DSBZFQWJWBKSCM-DHZHZOJOSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-13-16(12-22)19(27-18(13)20(25)26-5)23-17(24)11-8-14-6-9-15(10-7-14)21(2,3)4/h6-11H,1-5H3,(H,23,24)/b11-8+.
What are the key properties of methyl 5-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-4-cyano-3-methylthiophene-2-carboxylate?
methyl 5-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-4-cyano-3-methylthiophene-2-carboxylate has a molecular weight of 382.49 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-4-cyano-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 1022810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).