methyl 3-(3,3-diphenylpropanoylamino)thiophene-2-carboxylate

C21H19NO3S — CID 3421520

IUPACmethyl 3-(3,3-diphenylpropanoylamino)thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H19NO3S/c1-25-21(24)20-18(12-13-26-20)22-19(23)14-17(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-13,17H,14H2,1H3,(H,22,23)
InChIKeyPTWUECCKIXMTAV-UHFFFAOYSA-N
MW365.45 g/mol
LogP4.70
Rot. Bonds6

About methyl 3-(3,3-diphenylpropanoylamino)thiophene-2-carboxylate

methyl 3-(3,3-diphenylpropanoylamino)thiophene-2-carboxylate (PubChem CID 3421520) has the molecular formula C21H19NO3S and a molecular weight of 365.45 g/mol. Its IUPAC name is methyl 3-(3,3-diphenylpropanoylamino)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3,3-diphenylpropanoylamino)thiophene-2-carboxylate
PubChem CID3421520
Molecular FormulaC21H19NO3S
Molecular Weight365.45 g/mol
Exact Mass365.11
IUPAC Namemethyl 3-(3,3-diphenylpropanoylamino)thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H19NO3S/c1-25-21(24)20-18(12-13-26-20)22-19(23)14-17(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-13,17H,14H2,1H3,(H,22,23)
InChIKeyPTWUECCKIXMTAV-UHFFFAOYSA-N
XLogP4.70
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(3-methylpentanoylamino)thiophene-2-carboxylate
CID 114875732
methyl 3-[[(2S)-2-phenylbutanoyl]amino]thiophene-2-carboxylate
CID 896080
methyl 3-[(2-bromo-2-phenylacetyl)amino]thiophene-2-carboxylate
CID 69190587
methyl 3-(3-bromopropanoylamino)thiophene-2-carboxylate
CID 69190095
methyl 3-[(2-cyanoacetyl)amino]thiophene-2-carboxylate
CID 5178717
methyl 3-[[(2S)-2-aminobutanoyl]amino]thiophene-2-carboxylate
CID 79023231
methyl 3-(2-methylpropanoylamino)thiophene-2-carboxylate
CID 4108556
methyl 3-(2-phenoxypropanoylamino)thiophene-2-carboxylate
CID 18199794
(2R)-2-amino-3-[2-[(2-methoxycarbonylthiophen-3-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 61141784
methyl 3-[[2-(2,3-dichlorophenyl)sulfanylacetyl]amino]thiophene-2-carboxylate
CID 3288681
methyl 3-[(2-pyridin-4-ylacetyl)amino]thiophene-2-carboxylate
CID 43623574
methyl 3-[[2-(propylamino)acetyl]amino]thiophene-2-carboxylate
CID 60703502

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,3-diphenylpropanoylamino)thiophene-2-carboxylate?
The IUPAC name of methyl 3-(3,3-diphenylpropanoylamino)thiophene-2-carboxylate (CID 3421520) is methyl 3-(3,3-diphenylpropanoylamino)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-(3,3-diphenylpropanoylamino)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-(3,3-diphenylpropanoylamino)thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)CC(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 3-(3,3-diphenylpropanoylamino)thiophene-2-carboxylate?
The InChIKey is PTWUECCKIXMTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO3S/c1-25-21(24)20-18(12-13-26-20)22-19(23)14-17(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-13,17H,14H2,1H3,(H,22,23).
What are the key properties of methyl 3-(3,3-diphenylpropanoylamino)thiophene-2-carboxylate?
methyl 3-(3,3-diphenylpropanoylamino)thiophene-2-carboxylate has a molecular weight of 365.45 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,3-diphenylpropanoylamino)thiophene-2-carboxylate is sourced from PubChem (CID 3421520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).