methyl 2-[(2-acetyloxy-2-phenylacetyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate

C20H17NO5S2 — CID 3433986

IUPACmethyl 2-[(2-acetyloxy-2-phenylacetyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2cccs2)csc1NC(=O)C(OC(C)=O)c1ccccc1
InChIInChI=1S/C20H17NO5S2/c1-12(22)26-17(13-7-4-3-5-8-13)18(23)21-19-16(20(24)25-2)14(11-28-19)15-9-6-10-27-15/h3-11,17H,1-2H3,(H,21,23)
InChIKeyFTVHJJHQTWWXCB-UHFFFAOYSA-N
MW415.49 g/mol
LogP4.51
Rot. Bonds6

About methyl 2-[(2-acetyloxy-2-phenylacetyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate

methyl 2-[(2-acetyloxy-2-phenylacetyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate (PubChem CID 3433986) has the molecular formula C20H17NO5S2 and a molecular weight of 415.49 g/mol. Its IUPAC name is methyl 2-[(2-acetyloxy-2-phenylacetyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2-acetyloxy-2-phenylacetyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate
PubChem CID3433986
Molecular FormulaC20H17NO5S2
Molecular Weight415.49 g/mol
Exact Mass415.05
IUPAC Namemethyl 2-[(2-acetyloxy-2-phenylacetyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2cccs2)csc1NC(=O)C(OC(C)=O)c1ccccc1
InChIInChI=1S/C20H17NO5S2/c1-12(22)26-17(13-7-4-3-5-8-13)18(23)21-19-16(20(24)25-2)14(11-28-19)15-9-6-10-27-15/h3-11,17H,1-2H3,(H,21,23)
InChIKeyFTVHJJHQTWWXCB-UHFFFAOYSA-N
XLogP4.51
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(2-fluorobenzoyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 16644350
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-acetamido-4-thiophen-2-ylthiophene-3-carboxylate
CID 8975394
methyl 2-(4-chlorobutanoylamino)-4-thiophen-2-ylthiophene-3-carboxylate
CID 2384089
[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-acetamido-4-thiophen-2-ylthiophene-3-carboxylate
CID 8975423
methyl 4-thiophen-2-yl-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate
CID 1277418
methyl 4-phenyl-2-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiophene-3-carboxylate
CID 5206052
methyl 2-[[(2S)-2-acetyloxy-2-phenylacetyl]amino]-5-phenylthiophene-3-carboxylate
CID 1187070
methyl 2-[(5-bromopyridine-3-carbonyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 23611145
methyl 2-[(2-oxochromene-3-carbonyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 9124252
methyl 2-[(2,2-diphenylacetyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 4244195
methyl 2-[[2-(2-prop-2-enylphenoxy)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 16644359
[(1S)-2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl] acetate
CID 763099

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-acetyloxy-2-phenylacetyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[(2-acetyloxy-2-phenylacetyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate (CID 3433986) is methyl 2-[(2-acetyloxy-2-phenylacetyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(2-acetyloxy-2-phenylacetyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(2-acetyloxy-2-phenylacetyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate is COC(=O)c1c(-c2cccs2)csc1NC(=O)C(OC(C)=O)c1ccccc1.
What is the InChIKey of methyl 2-[(2-acetyloxy-2-phenylacetyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate?
The InChIKey is FTVHJJHQTWWXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO5S2/c1-12(22)26-17(13-7-4-3-5-8-13)18(23)21-19-16(20(24)25-2)14(11-28-19)15-9-6-10-27-15/h3-11,17H,1-2H3,(H,21,23).
What are the key properties of methyl 2-[(2-acetyloxy-2-phenylacetyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate?
methyl 2-[(2-acetyloxy-2-phenylacetyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate has a molecular weight of 415.49 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-acetyloxy-2-phenylacetyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate is sourced from PubChem (CID 3433986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).