propan-2-yl 4-cyano-3-methyl-5-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-2-carboxylate

C22H24N2O3S — CID 1221546

IUPACpropan-2-yl 4-cyano-3-methyl-5-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-2-carboxylate
SMILESCc1c(C(=O)OC(C)C)sc(NC(=O)C=Cc2ccc(C(C)C)cc2)c1C#N
InChIInChI=1S/C22H24N2O3S/c1-13(2)17-9-6-16(7-10-17)8-11-19(25)24-21-18(12-23)15(5)20(28-21)22(26)27-14(3)4/h6-11,13-14H,1-5H3,(H,24,25)
InChIKeyXFAWBOMLZBKDQQ-UHFFFAOYSA-N
MW396.51 g/mol
LogP5.27
Rot. Bonds6

About propan-2-yl 4-cyano-3-methyl-5-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-2-carboxylate

propan-2-yl 4-cyano-3-methyl-5-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-2-carboxylate (PubChem CID 1221546) has the molecular formula C22H24N2O3S and a molecular weight of 396.51 g/mol. Its IUPAC name is propan-2-yl 4-cyano-3-methyl-5-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-cyano-3-methyl-5-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-2-carboxylate
PubChem CID1221546
Molecular FormulaC22H24N2O3S
Molecular Weight396.51 g/mol
Exact Mass396.15
IUPAC Namepropan-2-yl 4-cyano-3-methyl-5-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-2-carboxylate
SMILESCc1c(C(=O)OC(C)C)sc(NC(=O)C=Cc2ccc(C(C)C)cc2)c1C#N
InChIInChI=1S/C22H24N2O3S/c1-13(2)17-9-6-16(7-10-17)8-11-19(25)24-21-18(12-23)15(5)20(28-21)22(26)27-14(3)4/h6-11,13-14H,1-5H3,(H,24,25)
InChIKeyXFAWBOMLZBKDQQ-UHFFFAOYSA-N
XLogP5.27
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.51
LogP ≤ 55.27
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'}

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Related Compounds

dipropan-2-yl 3-methyl-5-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-2,4-dicarboxylate
CID 4295412
propan-2-yl 4-cyano-3-methyl-5-(3-thiophen-2-ylprop-2-enoylamino)thiophene-2-carboxylate
CID 4285364
methyl 5-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-4-cyano-3-methylthiophene-2-carboxylate
CID 1022810
methyl 4-cyano-5-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-3-methylthiophene-2-carboxylate
CID 1220723
dipropan-2-yl 5-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 6367712
ethyl 4-cyano-3-methyl-5-[(4-propan-2-ylbenzoyl)amino]thiophene-2-carboxylate
CID 1406483
methyl 4,5-dimethyl-2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 1001361
ethyl 5-carbamoyl-4-methyl-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
CID 1292532
propan-2-yl 4-cyano-3-methyl-5-[(2-naphthalen-2-yloxyacetyl)amino]thiophene-2-carboxylate
CID 4205797
propan-2-yl 4-cyano-5-[3-[3-[(3-cyano-4-methyl-5-propan-2-yloxycarbonylthiophen-2-yl)amino]-3-oxopropyl]sulfanylpropanoylamino]-3-methylthiophene-2-carboxylate
CID 4578142
propan-2-yl 2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 6008706
ethyl 4-cyano-3-methyl-5-[[(Z)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]thiophene-2-carboxylate
CID 92900725

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-cyano-3-methyl-5-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-2-carboxylate?
The IUPAC name of propan-2-yl 4-cyano-3-methyl-5-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-2-carboxylate (CID 1221546) is propan-2-yl 4-cyano-3-methyl-5-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-2-carboxylate.
What is the SMILES notation for propan-2-yl 4-cyano-3-methyl-5-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-2-carboxylate?
The canonical SMILES for propan-2-yl 4-cyano-3-methyl-5-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-2-carboxylate is Cc1c(C(=O)OC(C)C)sc(NC(=O)C=Cc2ccc(C(C)C)cc2)c1C#N.
What is the InChIKey of propan-2-yl 4-cyano-3-methyl-5-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-2-carboxylate?
The InChIKey is XFAWBOMLZBKDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3S/c1-13(2)17-9-6-16(7-10-17)8-11-19(25)24-21-18(12-23)15(5)20(28-21)22(26)27-14(3)4/h6-11,13-14H,1-5H3,(H,24,25).
What are the key properties of propan-2-yl 4-cyano-3-methyl-5-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-2-carboxylate?
propan-2-yl 4-cyano-3-methyl-5-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-2-carboxylate has a molecular weight of 396.51 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-cyano-3-methyl-5-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-2-carboxylate is sourced from PubChem (CID 1221546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).