benzyl 4-methyl-5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]thiophene-2-carboxylate

C20H22O4S — CID 70869427

IUPACbenzyl 4-methyl-5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]thiophene-2-carboxylate
SMILESCc1cc(C(=O)OCc2ccccc2)sc1/C=C/C(=O)OC(C)(C)C
InChIInChI=1S/C20H22O4S/c1-14-12-17(19(22)23-13-15-8-6-5-7-9-15)25-16(14)10-11-18(21)24-20(2,3)4/h5-12H,13H2,1-4H3/b11-10+
InChIKeyTWQNKYBGYBIAPV-ZHACJKMWSA-N
MW358.46 g/mol
LogP4.77
Rot. Bonds5

About benzyl 4-methyl-5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]thiophene-2-carboxylate

benzyl 4-methyl-5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]thiophene-2-carboxylate (PubChem CID 70869427) has the molecular formula C20H22O4S and a molecular weight of 358.46 g/mol. Its IUPAC name is benzyl 4-methyl-5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namebenzyl 4-methyl-5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]thiophene-2-carboxylate
PubChem CID70869427
Molecular FormulaC20H22O4S
Molecular Weight358.46 g/mol
Exact Mass358.12
IUPAC Namebenzyl 4-methyl-5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]thiophene-2-carboxylate
SMILESCc1cc(C(=O)OCc2ccccc2)sc1/C=C/C(=O)OC(C)(C)C
InChIInChI=1S/C20H22O4S/c1-14-12-17(19(22)23-13-15-8-6-5-7-9-15)25-16(14)10-11-18(21)24-20(2,3)4/h5-12H,13H2,1-4H3/b11-10+
InChIKeyTWQNKYBGYBIAPV-ZHACJKMWSA-N
XLogP4.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (E)-3-(2,3-dimethyl-4-phenylmethoxyphenyl)prop-2-enoate
CID 90417960
benzyl (E)-3-(2-methylphenyl)prop-2-enoate
CID 16742105
1-O-benzyl 3-O-tert-butyl 5-aminobenzene-1,3-dicarboxylate
CID 11645573
tert-butyl 3-[6-phenylmethoxy-5-(trifluoromethyl)-3-pyridinyl]prop-2-enoate
CID 167442855
benzyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-methylbenzoate
CID 57431985
benzyl 3-[3-(2-amino-2-methylpropyl)phenyl]prop-2-enoate
CID 69026130
tert-butyl 2-(2-phenylmethoxycarbonylhydrazinyl)acetate
CID 14182511
benzyl (E)-3-(4-tert-butylphenyl)prop-2-enoate
CID 67918730
tert-butyl 3-(3-amino-4-phenylphenyl)prop-2-enoate
CID 66597716
tert-butyl 2-amino-5-formyl-4-methylthiophene-3-carboxylate;methoxymethylbenzene
CID 142259310
tert-butyl (E)-3-[4-(phenylmethoxycarbonylamino)cyclohexyl]prop-2-enoate
CID 67722160
[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enyl] benzoate
CID 15402794

Frequently Asked Questions

What is the IUPAC name of benzyl 4-methyl-5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]thiophene-2-carboxylate?
The IUPAC name of benzyl 4-methyl-5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]thiophene-2-carboxylate (CID 70869427) is benzyl 4-methyl-5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]thiophene-2-carboxylate.
What is the SMILES notation for benzyl 4-methyl-5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]thiophene-2-carboxylate?
The canonical SMILES for benzyl 4-methyl-5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]thiophene-2-carboxylate is Cc1cc(C(=O)OCc2ccccc2)sc1/C=C/C(=O)OC(C)(C)C.
What is the InChIKey of benzyl 4-methyl-5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]thiophene-2-carboxylate?
The InChIKey is TWQNKYBGYBIAPV-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H22O4S/c1-14-12-17(19(22)23-13-15-8-6-5-7-9-15)25-16(14)10-11-18(21)24-20(2,3)4/h5-12H,13H2,1-4H3/b11-10+.
What are the key properties of benzyl 4-methyl-5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]thiophene-2-carboxylate?
benzyl 4-methyl-5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]thiophene-2-carboxylate has a molecular weight of 358.46 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-methyl-5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]thiophene-2-carboxylate is sourced from PubChem (CID 70869427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).