methyl 3-(2-chlorophenyl)-3-[(5-methylthiophene-2-carbonyl)amino]propanoate

C16H16ClNO3S — CID 51256790

IUPACmethyl 3-(2-chlorophenyl)-3-[(5-methylthiophene-2-carbonyl)amino]propanoate
SMILESCOC(=O)CC(NC(=O)c1ccc(C)s1)c1ccccc1Cl
InChIInChI=1S/C16H16ClNO3S/c1-10-7-8-14(22-10)16(20)18-13(9-15(19)21-2)11-5-3-4-6-12(11)17/h3-8,13H,9H2,1-2H3,(H,18,20)
InChIKeyJYZXJDDJHNGUFG-UHFFFAOYSA-N
MW337.83 g/mol
LogP3.74
Rot. Bonds5

About methyl 3-(2-chlorophenyl)-3-[(5-methylthiophene-2-carbonyl)amino]propanoate

methyl 3-(2-chlorophenyl)-3-[(5-methylthiophene-2-carbonyl)amino]propanoate (PubChem CID 51256790) has the molecular formula C16H16ClNO3S and a molecular weight of 337.83 g/mol. Its IUPAC name is methyl 3-(2-chlorophenyl)-3-[(5-methylthiophene-2-carbonyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-(2-chlorophenyl)-3-[(5-methylthiophene-2-carbonyl)amino]propanoate
PubChem CID51256790
Molecular FormulaC16H16ClNO3S
Molecular Weight337.83 g/mol
Exact Mass337.05
IUPAC Namemethyl 3-(2-chlorophenyl)-3-[(5-methylthiophene-2-carbonyl)amino]propanoate
SMILESCOC(=O)CC(NC(=O)c1ccc(C)s1)c1ccccc1Cl
InChIInChI=1S/C16H16ClNO3S/c1-10-7-8-14(22-10)16(20)18-13(9-15(19)21-2)11-5-3-4-6-12(11)17/h3-8,13H,9H2,1-2H3,(H,18,20)
InChIKeyJYZXJDDJHNGUFG-UHFFFAOYSA-N
XLogP3.74
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.83
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl 3-[(5-acetamidothiophene-2-carbonyl)amino]-3-(2-chlorophenyl)propanoate
CID 24575025
methyl 3-[(2-bromobenzoyl)amino]-3-(2-chlorophenyl)propanoate
CID 51256783
methyl 3-(2-chlorophenyl)-3-[(4-fluorobenzoyl)amino]propanoate
CID 51256785
methyl 3-(2-chlorophenyl)-3-[[2-(trifluoromethyl)benzoyl]amino]propanoate
CID 51276559
methyl (3R)-3-(2-chlorophenyl)-3-[[4-[(R)-methylsulfinyl]benzoyl]amino]propanoate
CID 41303542
methyl (3S)-3-(2-chlorophenyl)-3-[[4-[(R)-methylsulfinyl]benzoyl]amino]propanoate
CID 41303541
methyl 3-(2-chlorophenyl)-3-[[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]amino]propanoate
CID 55430137
ethyl (3R)-3-(2-chlorophenyl)-3-[(2-methylbenzoyl)amino]propanoate
CID 7045199
methyl 3-(2-chlorophenyl)-3-(phenylmethoxycarbonylamino)propanoate
CID 58143336
methyl 3-(2-chlorophenyl)-3-[(4-methylsulfonylbenzoyl)amino]propanoate
CID 17440071
propan-2-yl 3-[(5-methylthiophene-2-carbonyl)amino]-3-(2-nitrophenyl)propanoate
CID 51257124
methyl (3R)-3-(2-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 91018494

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-chlorophenyl)-3-[(5-methylthiophene-2-carbonyl)amino]propanoate?
The IUPAC name of methyl 3-(2-chlorophenyl)-3-[(5-methylthiophene-2-carbonyl)amino]propanoate (CID 51256790) is methyl 3-(2-chlorophenyl)-3-[(5-methylthiophene-2-carbonyl)amino]propanoate.
What is the SMILES notation for methyl 3-(2-chlorophenyl)-3-[(5-methylthiophene-2-carbonyl)amino]propanoate?
The canonical SMILES for methyl 3-(2-chlorophenyl)-3-[(5-methylthiophene-2-carbonyl)amino]propanoate is COC(=O)CC(NC(=O)c1ccc(C)s1)c1ccccc1Cl.
What is the InChIKey of methyl 3-(2-chlorophenyl)-3-[(5-methylthiophene-2-carbonyl)amino]propanoate?
The InChIKey is JYZXJDDJHNGUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO3S/c1-10-7-8-14(22-10)16(20)18-13(9-15(19)21-2)11-5-3-4-6-12(11)17/h3-8,13H,9H2,1-2H3,(H,18,20).
What are the key properties of methyl 3-(2-chlorophenyl)-3-[(5-methylthiophene-2-carbonyl)amino]propanoate?
methyl 3-(2-chlorophenyl)-3-[(5-methylthiophene-2-carbonyl)amino]propanoate has a molecular weight of 337.83 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-chlorophenyl)-3-[(5-methylthiophene-2-carbonyl)amino]propanoate is sourced from PubChem (CID 51256790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).