methyl 4-[[(3-phenylthiophene-2-carbonyl)amino]methyl]benzoate

C20H17NO3S — CID 24684587

IUPACmethyl 4-[[(3-phenylthiophene-2-carbonyl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)c2sccc2-c2ccccc2)cc1
InChIInChI=1S/C20H17NO3S/c1-24-20(23)16-9-7-14(8-10-16)13-21-19(22)18-17(11-12-25-18)15-5-3-2-4-6-15/h2-12H,13H2,1H3,(H,21,22)
InChIKeyRZHYNEVFSDUHKL-UHFFFAOYSA-N
MW351.43 g/mol
LogP4.13
Rot. Bonds5

About methyl 4-[[(3-phenylthiophene-2-carbonyl)amino]methyl]benzoate

methyl 4-[[(3-phenylthiophene-2-carbonyl)amino]methyl]benzoate (PubChem CID 24684587) has the molecular formula C20H17NO3S and a molecular weight of 351.43 g/mol. Its IUPAC name is methyl 4-[[(3-phenylthiophene-2-carbonyl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(3-phenylthiophene-2-carbonyl)amino]methyl]benzoate
PubChem CID24684587
Molecular FormulaC20H17NO3S
Molecular Weight351.43 g/mol
Exact Mass351.09
IUPAC Namemethyl 4-[[(3-phenylthiophene-2-carbonyl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)c2sccc2-c2ccccc2)cc1
InChIInChI=1S/C20H17NO3S/c1-24-20(23)16-9-7-14(8-10-16)13-21-19(22)18-17(11-12-25-18)15-5-3-2-4-6-15/h2-12H,13H2,1H3,(H,21,22)
InChIKeyRZHYNEVFSDUHKL-UHFFFAOYSA-N
XLogP4.13
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

CID 138670561
CID 138670561
4-[(1S)-1-[[2-[(4-methylphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid
CID 156073557
2-Oxo-2-[(thiophen-2-ylmethyl)amino]ethyl 2-methylbenzoate
CID 2480348
Ethyl 3-(4-methylphenyl)-3-(2-thienylcarbonylamino)propanoate
CID 4989028
N-(3,4-dihydro-2H-thiochromen-4-yl)-4-(methoxymethyl)benzamide
CID 16341507
Benzyl 2-[(3-methylthiophene-2-carbonyl)amino]acetate
CID 24819879
4-{(1S)-1-[({2,5-dimethyl-4-[4-(trifluoromethyl)benzyl]-3-thienyl}carbonyl)amino]ethyl}benzoic acid
CID 24952927
4-{(1S)-1-[({2,5-Dimethyl-4-[3-(trifluoromethyl)benzyl]-3-thienyl}carbonyl)amino]ethyl}benzoic Acid
CID 24953625
4-[(1S)-1-[[2-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid
CID 138670563
4-[(1R)-1-[[2-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid
CID 138670564
4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]amino]ethyl]benzoic acid
CID 138670944
4-[(1S)-1-[[2-[(3-fluorophenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid
CID 138670961

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(3-phenylthiophene-2-carbonyl)amino]methyl]benzoate?
The IUPAC name of methyl 4-[[(3-phenylthiophene-2-carbonyl)amino]methyl]benzoate (CID 24684587) is methyl 4-[[(3-phenylthiophene-2-carbonyl)amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(3-phenylthiophene-2-carbonyl)amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[(3-phenylthiophene-2-carbonyl)amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)c2sccc2-c2ccccc2)cc1.
What is the InChIKey of methyl 4-[[(3-phenylthiophene-2-carbonyl)amino]methyl]benzoate?
The InChIKey is RZHYNEVFSDUHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO3S/c1-24-20(23)16-9-7-14(8-10-16)13-21-19(22)18-17(11-12-25-18)15-5-3-2-4-6-15/h2-12H,13H2,1H3,(H,21,22).
What are the key properties of methyl 4-[[(3-phenylthiophene-2-carbonyl)amino]methyl]benzoate?
methyl 4-[[(3-phenylthiophene-2-carbonyl)amino]methyl]benzoate has a molecular weight of 351.43 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(3-phenylthiophene-2-carbonyl)amino]methyl]benzoate is sourced from PubChem (CID 24684587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).