methyl 2-[[(2S)-2-acetyloxy-2-phenylacetyl]amino]-5-phenylthiophene-3-carboxylate

C22H19NO5S — CID 1187070

IUPACmethyl 2-[[(2S)-2-acetyloxy-2-phenylacetyl]amino]-5-phenylthiophene-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@@H](OC(C)=O)c1ccccc1
InChIInChI=1S/C22H19NO5S/c1-14(24)28-19(16-11-7-4-8-12-16)20(25)23-21-17(22(26)27-2)13-18(29-21)15-9-5-3-6-10-15/h3-13,19H,1-2H3,(H,23,25)/t19-/m0/s1
InChIKeyRPWXKGOWTPDJEM-IBGZPJMESA-N
MW409.46 g/mol
LogP4.44
Rot. Bonds6

About methyl 2-[[(2S)-2-acetyloxy-2-phenylacetyl]amino]-5-phenylthiophene-3-carboxylate

methyl 2-[[(2S)-2-acetyloxy-2-phenylacetyl]amino]-5-phenylthiophene-3-carboxylate (PubChem CID 1187070) has the molecular formula C22H19NO5S and a molecular weight of 409.46 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-acetyloxy-2-phenylacetyl]amino]-5-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-2-acetyloxy-2-phenylacetyl]amino]-5-phenylthiophene-3-carboxylate
PubChem CID1187070
Molecular FormulaC22H19NO5S
Molecular Weight409.46 g/mol
Exact Mass409.10
IUPAC Namemethyl 2-[[(2S)-2-acetyloxy-2-phenylacetyl]amino]-5-phenylthiophene-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@@H](OC(C)=O)c1ccccc1
InChIInChI=1S/C22H19NO5S/c1-14(24)28-19(16-11-7-4-8-12-16)20(25)23-21-17(22(26)27-2)13-18(29-21)15-9-5-3-6-10-15/h3-13,19H,1-2H3,(H,23,25)/t19-/m0/s1
InChIKeyRPWXKGOWTPDJEM-IBGZPJMESA-N
XLogP4.44
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[2-(3-bromophenoxy)propanoylamino]-5-phenylthiophene-3-carboxylate
CID 2793425
ethyl 2-[[(2S)-2-chloro-2-phenylacetyl]amino]-5-phenylthiophene-3-carboxylate
CID 2386119
methyl 2-(butan-2-ylcarbamothioylamino)-5-phenylthiophene-3-carboxylate
CID 17269525
ethyl 2-[[(2S)-2-chloropropanoyl]amino]-5-phenylthiophene-3-carboxylate
CID 2386073
methyl 2-[(2-methyl-3-nitrobenzoyl)amino]-5-phenylthiophene-3-carboxylate
CID 1020943
methyl 5-phenyl-2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)thiophene-3-carboxylate
CID 19177862
ethyl 2-[[(2S)-2-methylpentanoyl]amino]-5-phenylthiophene-3-carboxylate
CID 92759942
4-O-ethyl 2-O-methyl 5-[[(2S)-2-acetyloxy-2-phenylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 1034138
4-O-ethyl 2-O-methyl 5-[(2-acetyloxy-2-phenylacetyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 2907753
methyl 2-[(2-acetyloxy-2-phenylacetyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 3433986
methyl 2-(cycloheptylcarbamothioylamino)-5-phenylthiophene-3-carboxylate
CID 19650488
methyl 2-[[(2R,6R)-2,6-dimethylpiperidine-1-carbothioyl]amino]-5-phenylthiophene-3-carboxylate
CID 40595730

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2-acetyloxy-2-phenylacetyl]amino]-5-phenylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[(2S)-2-acetyloxy-2-phenylacetyl]amino]-5-phenylthiophene-3-carboxylate (CID 1187070) is methyl 2-[[(2S)-2-acetyloxy-2-phenylacetyl]amino]-5-phenylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[(2S)-2-acetyloxy-2-phenylacetyl]amino]-5-phenylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[(2S)-2-acetyloxy-2-phenylacetyl]amino]-5-phenylthiophene-3-carboxylate is COC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@@H](OC(C)=O)c1ccccc1.
What is the InChIKey of methyl 2-[[(2S)-2-acetyloxy-2-phenylacetyl]amino]-5-phenylthiophene-3-carboxylate?
The InChIKey is RPWXKGOWTPDJEM-IBGZPJMESA-N. The full InChI is InChI=1S/C22H19NO5S/c1-14(24)28-19(16-11-7-4-8-12-16)20(25)23-21-17(22(26)27-2)13-18(29-21)15-9-5-3-6-10-15/h3-13,19H,1-2H3,(H,23,25)/t19-/m0/s1.
What are the key properties of methyl 2-[[(2S)-2-acetyloxy-2-phenylacetyl]amino]-5-phenylthiophene-3-carboxylate?
methyl 2-[[(2S)-2-acetyloxy-2-phenylacetyl]amino]-5-phenylthiophene-3-carboxylate has a molecular weight of 409.46 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-2-acetyloxy-2-phenylacetyl]amino]-5-phenylthiophene-3-carboxylate is sourced from PubChem (CID 1187070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).