benzyl 4-acetyl-5-(benzylamino)-3-methylthiophene-2-carboxylate

C22H21NO3S — CID 167489003

IUPACbenzyl 4-acetyl-5-(benzylamino)-3-methylthiophene-2-carboxylate
SMILESCC(=O)c1c(NCc2ccccc2)sc(C(=O)OCc2ccccc2)c1C
InChIInChI=1S/C22H21NO3S/c1-15-19(16(2)24)21(23-13-17-9-5-3-6-10-17)27-20(15)22(25)26-14-18-11-7-4-8-12-18/h3-12,23H,13-14H2,1-2H3
InChIKeyCZDMVKPLUCPESP-UHFFFAOYSA-N
MW379.48 g/mol
LogP5.23
Rot. Bonds7

About benzyl 4-acetyl-5-(benzylamino)-3-methylthiophene-2-carboxylate

benzyl 4-acetyl-5-(benzylamino)-3-methylthiophene-2-carboxylate (PubChem CID 167489003) has the molecular formula C22H21NO3S and a molecular weight of 379.48 g/mol. Its IUPAC name is benzyl 4-acetyl-5-(benzylamino)-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namebenzyl 4-acetyl-5-(benzylamino)-3-methylthiophene-2-carboxylate
PubChem CID167489003
Molecular FormulaC22H21NO3S
Molecular Weight379.48 g/mol
Exact Mass379.12
IUPAC Namebenzyl 4-acetyl-5-(benzylamino)-3-methylthiophene-2-carboxylate
SMILESCC(=O)c1c(NCc2ccccc2)sc(C(=O)OCc2ccccc2)c1C
InChIInChI=1S/C22H21NO3S/c1-15-19(16(2)24)21(23-13-17-9-5-3-6-10-17)27-20(15)22(25)26-14-18-11-7-4-8-12-18/h3-12,23H,13-14H2,1-2H3
InChIKeyCZDMVKPLUCPESP-UHFFFAOYSA-N
XLogP5.23
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.48
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-acetamido-4-(benzylcarbamoyl)-3-methylthiophene-2-carboxylate
CID 126118149
ethyl 5-acetyl-4-methyl-2-[(3-methylphenyl)methylamino]thiophene-3-carboxylate
CID 110827390
2-O-benzyl 4-O-ethyl 5-(2-ethylbutanoylamino)-3-methylthiophene-2,4-dicarboxylate
CID 28693754
2-O-benzyl 4-O-ethyl 5-[[2-(4-ethylphenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 28693867
2-O-benzyl 4-O-ethyl 5-[(2-fluorobenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 28693783
diethyl 5-(benzylcarbamothioylamino)-3-methylthiophene-2,4-dicarboxylate
CID 19649307
2-O-benzyl 4-O-ethyl 5-[(2-methoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 28693791
3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxycarbonylamino)thiophene-2-carboxylic acid
CID 142777576
ethyl 5-acetyl-4-methyl-2-(3-phenylpropanoylamino)thiophene-3-carboxylate
CID 1185690
2-O-benzyl 4-O-ethyl 3-methyl-5-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]thiophene-2,4-dicarboxylate
CID 28693893
dibenzyl 3-methyl-1,2-thiazole-4,5-dicarboxylate
CID 134511518
diethyl 5-benzamido-3-methylthiophene-2,4-dicarboxylate
CID 979455

Frequently Asked Questions

What is the IUPAC name of benzyl 4-acetyl-5-(benzylamino)-3-methylthiophene-2-carboxylate?
The IUPAC name of benzyl 4-acetyl-5-(benzylamino)-3-methylthiophene-2-carboxylate (CID 167489003) is benzyl 4-acetyl-5-(benzylamino)-3-methylthiophene-2-carboxylate.
What is the SMILES notation for benzyl 4-acetyl-5-(benzylamino)-3-methylthiophene-2-carboxylate?
The canonical SMILES for benzyl 4-acetyl-5-(benzylamino)-3-methylthiophene-2-carboxylate is CC(=O)c1c(NCc2ccccc2)sc(C(=O)OCc2ccccc2)c1C.
What is the InChIKey of benzyl 4-acetyl-5-(benzylamino)-3-methylthiophene-2-carboxylate?
The InChIKey is CZDMVKPLUCPESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO3S/c1-15-19(16(2)24)21(23-13-17-9-5-3-6-10-17)27-20(15)22(25)26-14-18-11-7-4-8-12-18/h3-12,23H,13-14H2,1-2H3.
What are the key properties of benzyl 4-acetyl-5-(benzylamino)-3-methylthiophene-2-carboxylate?
benzyl 4-acetyl-5-(benzylamino)-3-methylthiophene-2-carboxylate has a molecular weight of 379.48 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-acetyl-5-(benzylamino)-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 167489003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).