propan-2-yl 2-(3,3-diphenylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate

C25H27NO3S — CID 4205923

IUPACpropan-2-yl 2-(3,3-diphenylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate
SMILESCc1sc(NC(=O)CC(c2ccccc2)c2ccccc2)c(C(=O)OC(C)C)c1C
InChIInChI=1S/C25H27NO3S/c1-16(2)29-25(28)23-17(3)18(4)30-24(23)26-22(27)15-21(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-14,16,21H,15H2,1-4H3,(H,26,27)
InChIKeyORFXZZWPEDEUIL-UHFFFAOYSA-N
MW421.56 g/mol
LogP6.09
Rot. Bonds7

About propan-2-yl 2-(3,3-diphenylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate

propan-2-yl 2-(3,3-diphenylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate (PubChem CID 4205923) has the molecular formula C25H27NO3S and a molecular weight of 421.56 g/mol. Its IUPAC name is propan-2-yl 2-(3,3-diphenylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-(3,3-diphenylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate
PubChem CID4205923
Molecular FormulaC25H27NO3S
Molecular Weight421.56 g/mol
Exact Mass421.17
IUPAC Namepropan-2-yl 2-(3,3-diphenylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate
SMILESCc1sc(NC(=O)CC(c2ccccc2)c2ccccc2)c(C(=O)OC(C)C)c1C
InChIInChI=1S/C25H27NO3S/c1-16(2)29-25(28)23-17(3)18(4)30-24(23)26-22(27)15-21(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-14,16,21H,15H2,1-4H3,(H,26,27)
InChIKeyORFXZZWPEDEUIL-UHFFFAOYSA-N
XLogP6.09
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.56
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(3,3-diphenylpropanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate
CID 4080664
propan-2-yl 4,5-dimethyl-2-[(4-propan-2-ylbenzoyl)amino]thiophene-3-carboxylate
CID 5211672
propan-2-yl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 3337583
ethyl 2-[[2-[(2R)-2-hydroxy-2-phenylacetyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 7821473
[2-oxo-2-(1-phenylethylamino)ethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 6914931
propan-2-yl 4,5-dimethyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-3-carboxylate
CID 844260
ethyl 4,5-dimethyl-2-(2-phenylbutanoylamino)thiophene-3-carboxylate
CID 4069146
ethyl 2-[[2-[[2-(dimethylamino)-2-phenylethyl]amino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 3954839
methyl 4,5-dimethyl-2-[[2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]acetyl]amino]thiophene-3-carboxylate
CID 9050682
6-[(4,5-dimethyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 2862774
[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 8521787
2-[(3-benzamido-3-phenylpropanoyl)amino]-4,5-dimethylthiophene-3-carboxamide
CID 56500894

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(3,3-diphenylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of propan-2-yl 2-(3,3-diphenylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate (CID 4205923) is propan-2-yl 2-(3,3-diphenylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-(3,3-diphenylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for propan-2-yl 2-(3,3-diphenylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate is Cc1sc(NC(=O)CC(c2ccccc2)c2ccccc2)c(C(=O)OC(C)C)c1C.
What is the InChIKey of propan-2-yl 2-(3,3-diphenylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is ORFXZZWPEDEUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO3S/c1-16(2)29-25(28)23-17(3)18(4)30-24(23)26-22(27)15-21(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-14,16,21H,15H2,1-4H3,(H,26,27).
What are the key properties of propan-2-yl 2-(3,3-diphenylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate?
propan-2-yl 2-(3,3-diphenylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 421.56 g/mol, XLogP of 6.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(3,3-diphenylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 4205923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).