methyl 3-(2-chlorophenyl)-3-[3-(thiophene-2-carbonylamino)propanoylamino]propanoate

C18H19ClN2O4S — CID 51256884

IUPACmethyl 3-(2-chlorophenyl)-3-[3-(thiophene-2-carbonylamino)propanoylamino]propanoate
SMILESCOC(=O)CC(NC(=O)CCNC(=O)c1cccs1)c1ccccc1Cl
InChIInChI=1S/C18H19ClN2O4S/c1-25-17(23)11-14(12-5-2-3-6-13(12)19)21-16(22)8-9-20-18(24)15-7-4-10-26-15/h2-7,10,14H,8-9,11H2,1H3,(H,20,24)(H,21,22)
InChIKeySINMZEPJTCJPAA-UHFFFAOYSA-N
MW394.88 g/mol
LogP2.94
Rot. Bonds8

About methyl 3-(2-chlorophenyl)-3-[3-(thiophene-2-carbonylamino)propanoylamino]propanoate

methyl 3-(2-chlorophenyl)-3-[3-(thiophene-2-carbonylamino)propanoylamino]propanoate (PubChem CID 51256884) has the molecular formula C18H19ClN2O4S and a molecular weight of 394.88 g/mol. Its IUPAC name is methyl 3-(2-chlorophenyl)-3-[3-(thiophene-2-carbonylamino)propanoylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-(2-chlorophenyl)-3-[3-(thiophene-2-carbonylamino)propanoylamino]propanoate
PubChem CID51256884
Molecular FormulaC18H19ClN2O4S
Molecular Weight394.88 g/mol
Exact Mass394.08
IUPAC Namemethyl 3-(2-chlorophenyl)-3-[3-(thiophene-2-carbonylamino)propanoylamino]propanoate
SMILESCOC(=O)CC(NC(=O)CCNC(=O)c1cccs1)c1ccccc1Cl
InChIInChI=1S/C18H19ClN2O4S/c1-25-17(23)11-14(12-5-2-3-6-13(12)19)21-16(22)8-9-20-18(24)15-7-4-10-26-15/h2-7,10,14H,8-9,11H2,1H3,(H,20,24)(H,21,22)
InChIKeySINMZEPJTCJPAA-UHFFFAOYSA-N
XLogP2.94
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.88
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(2-chlorophenyl)-3-(5-methoxypentanoylamino)propanoate
CID 86871718
3-(2-chlorophenyl)-3-(thiophene-2-carbonylamino)propanoic acid
CID 45430554
methyl 3-(2-chlorophenyl)-3-[[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]amino]propanoate
CID 55430137
N-[(2R)-2-(2-chlorophenyl)-2-methoxyethyl]thiophene-2-carboxamide
CID 99593692
N-[3-(3-methylbutan-2-ylamino)-3-oxopropyl]thiophene-2-carboxamide
CID 43043080
methyl 3-(2-chlorophenyl)-3-[3-(4-methoxyphenyl)propanoylamino]propanoate
CID 51256852
methyl 4-(thiophene-2-carbonylamino)butanoate
CID 60645503
methyl 3-(2-chlorophenyl)-3-[(5-methylthiophene-2-carbonyl)amino]propanoate
CID 51256790
methyl 3-(2-chlorophenyl)-3-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]propanoate
CID 42920363
methyl 3-(2-chlorophenyl)-3-[[2-(trifluoromethyl)benzoyl]amino]propanoate
CID 51276559
N-[3-[[(4-methylphenyl)-phenylmethyl]amino]-3-oxopropyl]thiophene-2-carboxamide
CID 51184874
N-[3-oxo-3-[[(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]amino]propyl]thiophene-2-carboxamide
CID 18267861

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-chlorophenyl)-3-[3-(thiophene-2-carbonylamino)propanoylamino]propanoate?
The IUPAC name of methyl 3-(2-chlorophenyl)-3-[3-(thiophene-2-carbonylamino)propanoylamino]propanoate (CID 51256884) is methyl 3-(2-chlorophenyl)-3-[3-(thiophene-2-carbonylamino)propanoylamino]propanoate.
What is the SMILES notation for methyl 3-(2-chlorophenyl)-3-[3-(thiophene-2-carbonylamino)propanoylamino]propanoate?
The canonical SMILES for methyl 3-(2-chlorophenyl)-3-[3-(thiophene-2-carbonylamino)propanoylamino]propanoate is COC(=O)CC(NC(=O)CCNC(=O)c1cccs1)c1ccccc1Cl.
What is the InChIKey of methyl 3-(2-chlorophenyl)-3-[3-(thiophene-2-carbonylamino)propanoylamino]propanoate?
The InChIKey is SINMZEPJTCJPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O4S/c1-25-17(23)11-14(12-5-2-3-6-13(12)19)21-16(22)8-9-20-18(24)15-7-4-10-26-15/h2-7,10,14H,8-9,11H2,1H3,(H,20,24)(H,21,22).
What are the key properties of methyl 3-(2-chlorophenyl)-3-[3-(thiophene-2-carbonylamino)propanoylamino]propanoate?
methyl 3-(2-chlorophenyl)-3-[3-(thiophene-2-carbonylamino)propanoylamino]propanoate has a molecular weight of 394.88 g/mol, XLogP of 2.94, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-chlorophenyl)-3-[3-(thiophene-2-carbonylamino)propanoylamino]propanoate is sourced from PubChem (CID 51256884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).