ethyl 2-[[2-[[3-[(methylsulfanylamino)methyl]benzoyl]amino]acetyl]amino]-5-phenylthiophene-3-carboxylate

C24H25N3O4S2 — CID 171651472

IUPACethyl 2-[[2-[[3-[(methylsulfanylamino)methyl]benzoyl]amino]acetyl]amino]-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CNC(=O)c1cccc(CNSC)c1
InChIInChI=1S/C24H25N3O4S2/c1-3-31-24(30)19-13-20(17-9-5-4-6-10-17)33-23(19)27-21(28)15-25-22(29)18-11-7-8-16(12-18)14-26-32-2/h4-13,26H,3,14-15H2,1-2H3,(H,25,29)(H,27,28)
InChIKeyLFJKDASWAVXYKW-UHFFFAOYSA-N
MW483.62 g/mol
LogP4.33
Rot. Bonds10

About ethyl 2-[[2-[[3-[(methylsulfanylamino)methyl]benzoyl]amino]acetyl]amino]-5-phenylthiophene-3-carboxylate

ethyl 2-[[2-[[3-[(methylsulfanylamino)methyl]benzoyl]amino]acetyl]amino]-5-phenylthiophene-3-carboxylate (PubChem CID 171651472) has the molecular formula C24H25N3O4S2 and a molecular weight of 483.62 g/mol. Its IUPAC name is ethyl 2-[[2-[[3-[(methylsulfanylamino)methyl]benzoyl]amino]acetyl]amino]-5-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[[3-[(methylsulfanylamino)methyl]benzoyl]amino]acetyl]amino]-5-phenylthiophene-3-carboxylate
PubChem CID171651472
Molecular FormulaC24H25N3O4S2
Molecular Weight483.62 g/mol
Exact Mass483.13
IUPAC Nameethyl 2-[[2-[[3-[(methylsulfanylamino)methyl]benzoyl]amino]acetyl]amino]-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CNC(=O)c1cccc(CNSC)c1
InChIInChI=1S/C24H25N3O4S2/c1-3-31-24(30)19-13-20(17-9-5-4-6-10-17)33-23(19)27-21(28)15-25-22(29)18-11-7-8-16(12-18)14-26-32-2/h4-13,26H,3,14-15H2,1-2H3,(H,25,29)(H,27,28)
InChIKeyLFJKDASWAVXYKW-UHFFFAOYSA-N
XLogP4.33
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.62
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-phenyl-2-[[2-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]acetyl]amino]thiophene-3-carboxylate
CID 171651858
ethyl 2-[[2-[[3-(methylsulfanylamino)benzoyl]amino]oxyacetyl]amino]-5-phenylthiophene-3-carboxylate
CID 171651577
ethyl 2-(butanoylamino)-5-phenylthiophene-3-carboxylate
CID 949199
ethyl 2-[[2-[3-(methylsulfonylcarbamoyl)benzoyl]oxyacetyl]amino]-5-phenylthiophene-3-carboxylate
CID 171651811
ethyl 2-[(2-methoxyacetyl)amino]-5-phenylthiophene-3-carboxylate
CID 733295
ethyl 2-[[2-(4-ethylpyridin-1-ium-1-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 8856806
ethyl 2-[(5-methoxy-5-oxopentanoyl)amino]-5-phenylthiophene-3-carboxylate
CID 46094676
ethyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-5-phenylthiophene-3-carboxylate
CID 1042465
ethyl 2-[(3,5-dimethoxybenzoyl)amino]-5-phenylthiophene-3-carboxylate
CID 1189333
ethyl 2-[[2-(dimethylcarbamothioylsulfanyl)acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 2477496
ethyl 2-[[2-[amino-[(Z)-2-amino-1-[3-(methylsulfanylamino)phenyl]ethenyl]amino]acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 171651571
[(2S)-butan-2-yl]-[2-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl]azanium
CID 2097677

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[3-[(methylsulfanylamino)methyl]benzoyl]amino]acetyl]amino]-5-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[[3-[(methylsulfanylamino)methyl]benzoyl]amino]acetyl]amino]-5-phenylthiophene-3-carboxylate (CID 171651472) is ethyl 2-[[2-[[3-[(methylsulfanylamino)methyl]benzoyl]amino]acetyl]amino]-5-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[[3-[(methylsulfanylamino)methyl]benzoyl]amino]acetyl]amino]-5-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[[3-[(methylsulfanylamino)methyl]benzoyl]amino]acetyl]amino]-5-phenylthiophene-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CNC(=O)c1cccc(CNSC)c1.
What is the InChIKey of ethyl 2-[[2-[[3-[(methylsulfanylamino)methyl]benzoyl]amino]acetyl]amino]-5-phenylthiophene-3-carboxylate?
The InChIKey is LFJKDASWAVXYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4S2/c1-3-31-24(30)19-13-20(17-9-5-4-6-10-17)33-23(19)27-21(28)15-25-22(29)18-11-7-8-16(12-18)14-26-32-2/h4-13,26H,3,14-15H2,1-2H3,(H,25,29)(H,27,28).
What are the key properties of ethyl 2-[[2-[[3-[(methylsulfanylamino)methyl]benzoyl]amino]acetyl]amino]-5-phenylthiophene-3-carboxylate?
ethyl 2-[[2-[[3-[(methylsulfanylamino)methyl]benzoyl]amino]acetyl]amino]-5-phenylthiophene-3-carboxylate has a molecular weight of 483.62 g/mol, XLogP of 4.33, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[[3-[(methylsulfanylamino)methyl]benzoyl]amino]acetyl]amino]-5-phenylthiophene-3-carboxylate is sourced from PubChem (CID 171651472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).