dipropan-2-yl 5-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate

C22H23ClFNO5S — CID 6279247

IUPACdipropan-2-yl 5-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCc1c(C(=O)OC(C)C)sc(NC(=O)/C=C/c2c(F)cccc2Cl)c1C(=O)OC(C)C
InChIInChI=1S/C22H23ClFNO5S/c1-11(2)29-21(27)18-13(5)19(22(28)30-12(3)4)31-20(18)25-17(26)10-9-14-15(23)7-6-8-16(14)24/h6-12H,1-5H3,(H,25,26)/b10-9+
InChIKeyCTBLJWZQCORVDA-MDZDMXLPSA-N
MW467.95 g/mol
LogP5.63
Rot. Bonds7

About dipropan-2-yl 5-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate

dipropan-2-yl 5-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 6279247) has the molecular formula C22H23ClFNO5S and a molecular weight of 467.95 g/mol. Its IUPAC name is dipropan-2-yl 5-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedipropan-2-yl 5-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID6279247
Molecular FormulaC22H23ClFNO5S
Molecular Weight467.95 g/mol
Exact Mass467.10
IUPAC Namedipropan-2-yl 5-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCc1c(C(=O)OC(C)C)sc(NC(=O)/C=C/c2c(F)cccc2Cl)c1C(=O)OC(C)C
InChIInChI=1S/C22H23ClFNO5S/c1-11(2)29-21(27)18-13(5)19(22(28)30-12(3)4)31-20(18)25-17(26)10-9-14-15(23)7-6-8-16(14)24/h6-12H,1-5H3,(H,25,26)/b10-9+
InChIKeyCTBLJWZQCORVDA-MDZDMXLPSA-N
XLogP5.63
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.95
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dipropan-2-yl 5-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[3-(2-chloro-6-fluorophenyl)prop-2-enoylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 1294571
dipropan-2-yl 5-[3-(2,4-dichlorophenyl)prop-2-enoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 4128849
dipropan-2-yl 3-methyl-5-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-2,4-dicarboxylate
CID 4295412
dipropan-2-yl 5-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 6367712
methyl 2-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 6305125
propan-2-yl 4-carbamoyl-3-methyl-5-(3-thiophen-2-ylprop-2-enoylamino)thiophene-2-carboxylate
CID 2862870
dipropan-2-yl 5-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 1371064
butyl 2-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-1-benzothiophene-3-carboxylate
CID 6258611
propan-2-yl 5-(diethylcarbamoyl)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxylate
CID 1001069
4-O-ethyl 2-O-propan-2-yl 5-[[(E)-3-(4-butoxyphenyl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19182091
propan-2-yl 4,5-dimethyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-3-carboxylate
CID 844260
ethyl 2-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate
CID 6140381

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl 5-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of dipropan-2-yl 5-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 6279247) is dipropan-2-yl 5-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for dipropan-2-yl 5-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for dipropan-2-yl 5-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate is Cc1c(C(=O)OC(C)C)sc(NC(=O)/C=C/c2c(F)cccc2Cl)c1C(=O)OC(C)C.
What is the InChIKey of dipropan-2-yl 5-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is CTBLJWZQCORVDA-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H23ClFNO5S/c1-11(2)29-21(27)18-13(5)19(22(28)30-12(3)4)31-20(18)25-17(26)10-9-14-15(23)7-6-8-16(14)24/h6-12H,1-5H3,(H,25,26)/b10-9+.
What are the key properties of dipropan-2-yl 5-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate?
dipropan-2-yl 5-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 467.95 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 5-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 6279247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).