ethyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-phenylthiophene-3-carboxylate

C22H18N2O4S2 — CID 1342250

IUPACethyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CSc1nc2ccccc2o1
InChIInChI=1S/C22H18N2O4S2/c1-2-27-21(26)19-15(14-8-4-3-5-9-14)12-29-20(19)24-18(25)13-30-22-23-16-10-6-7-11-17(16)28-22/h3-12H,2,13H2,1H3,(H,24,25)
InChIKeyXTNVAQDHVNJXIN-UHFFFAOYSA-N
MW438.53 g/mol
LogP5.46
Rot. Bonds7

About ethyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-phenylthiophene-3-carboxylate

ethyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-phenylthiophene-3-carboxylate (PubChem CID 1342250) has the molecular formula C22H18N2O4S2 and a molecular weight of 438.53 g/mol. Its IUPAC name is ethyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-phenylthiophene-3-carboxylate
PubChem CID1342250
Molecular FormulaC22H18N2O4S2
Molecular Weight438.53 g/mol
Exact Mass438.07
IUPAC Nameethyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CSc1nc2ccccc2o1
InChIInChI=1S/C22H18N2O4S2/c1-2-27-21(26)19-15(14-8-4-3-5-9-14)12-29-20(19)24-18(25)13-30-22-23-16-10-6-7-11-17(16)28-22/h3-12H,2,13H2,1H3,(H,24,25)
InChIKeyXTNVAQDHVNJXIN-UHFFFAOYSA-N
XLogP5.46
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.53
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-phenylthiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[[2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 3882744
ethyl 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate
CID 2361965
ethyl 2-[[2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 5166709
ethyl 2-[[2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 3388435
ethyl 4-phenyl-2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
CID 2532272
methyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19727859
ethyl 5-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-carbamoyl-2-methylfuran-3-carboxylate
CID 9006387
ethyl 2-[[2-[[5-[(2-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 3167643
ethyl 4-phenyl-2-[[2-[[5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 5006035
ethyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4159557
ethyl 4-phenyl-2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
CID 1181757
ethyl 2-[[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 19644179

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-phenylthiophene-3-carboxylate (CID 1342250) is ethyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-phenylthiophene-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CSc1nc2ccccc2o1.
What is the InChIKey of ethyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-phenylthiophene-3-carboxylate?
The InChIKey is XTNVAQDHVNJXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O4S2/c1-2-27-21(26)19-15(14-8-4-3-5-9-14)12-29-20(19)24-18(25)13-30-22-23-16-10-6-7-11-17(16)28-22/h3-12H,2,13H2,1H3,(H,24,25).
What are the key properties of ethyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-phenylthiophene-3-carboxylate?
ethyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-phenylthiophene-3-carboxylate has a molecular weight of 438.53 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 1342250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).