methyl 2-(3,3-diphenylpropanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate

C24H25NO3S — CID 4080664

IUPACmethyl 2-(3,3-diphenylpropanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate
SMILESCCc1c(C)sc(NC(=O)CC(c2ccccc2)c2ccccc2)c1C(=O)OC
InChIInChI=1S/C24H25NO3S/c1-4-19-16(2)29-23(22(19)24(27)28-3)25-21(26)15-20(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,20H,4,15H2,1-3H3,(H,25,26)
InChIKeyWHBPBGDKIUGFOV-UHFFFAOYSA-N
MW407.54 g/mol
LogP5.57
Rot. Bonds7

About methyl 2-(3,3-diphenylpropanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate

methyl 2-(3,3-diphenylpropanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate (PubChem CID 4080664) has the molecular formula C24H25NO3S and a molecular weight of 407.54 g/mol. Its IUPAC name is methyl 2-(3,3-diphenylpropanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3,3-diphenylpropanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate
PubChem CID4080664
Molecular FormulaC24H25NO3S
Molecular Weight407.54 g/mol
Exact Mass407.16
IUPAC Namemethyl 2-(3,3-diphenylpropanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate
SMILESCCc1c(C)sc(NC(=O)CC(c2ccccc2)c2ccccc2)c1C(=O)OC
InChIInChI=1S/C24H25NO3S/c1-4-19-16(2)29-23(22(19)24(27)28-3)25-21(26)15-20(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,20H,4,15H2,1-3H3,(H,25,26)
InChIKeyWHBPBGDKIUGFOV-UHFFFAOYSA-N
XLogP5.57
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.54
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[(3-acetamido-3-phenylpropanoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 55335290
N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-3,3-diphenylpropanamide
CID 4244032
propan-2-yl 2-(3,3-diphenylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 4205923
methyl 2-(3,3-diphenylpropanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4088152
ethyl 2-(3-aminobutanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate;hydrochloride
CID 119677230
methyl 4-ethyl-5-methyl-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate
CID 807614
ethyl 4-ethyl-5-methyl-2-[(2-phenylmethoxyacetyl)amino]thiophene-3-carboxylate
CID 55360356
methyl 4-ethyl-5-methyl-2-[[4-(trifluoromethyl)benzoyl]amino]thiophene-3-carboxylate
CID 71654768
methyl 4-ethyl-5-methyl-2-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 22199783
2-[(2,2-diphenylacetyl)amino]-4-ethyl-5-methylthiophene-3-carboxamide
CID 2930937
methyl 2-[(3,5-dimethoxybenzoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 996299
methyl 4-ethyl-5-methyl-2-[(6-methyl-2-pyridinyl)carbamothioylamino]thiophene-3-carboxylate
CID 17298763

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,3-diphenylpropanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-(3,3-diphenylpropanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate (CID 4080664) is methyl 2-(3,3-diphenylpropanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-(3,3-diphenylpropanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-(3,3-diphenylpropanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate is CCc1c(C)sc(NC(=O)CC(c2ccccc2)c2ccccc2)c1C(=O)OC.
What is the InChIKey of methyl 2-(3,3-diphenylpropanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate?
The InChIKey is WHBPBGDKIUGFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO3S/c1-4-19-16(2)29-23(22(19)24(27)28-3)25-21(26)15-20(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,20H,4,15H2,1-3H3,(H,25,26).
What are the key properties of methyl 2-(3,3-diphenylpropanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate?
methyl 2-(3,3-diphenylpropanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate has a molecular weight of 407.54 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,3-diphenylpropanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 4080664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).