methyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate

C15H12N2O4S2 — CID 6467791

IUPACmethyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1ccsc1NC(=O)CSc1nc2ccccc2o1
InChIInChI=1S/C15H12N2O4S2/c1-20-14(19)9-6-7-22-13(9)17-12(18)8-23-15-16-10-4-2-3-5-11(10)21-15/h2-7H,8H2,1H3,(H,17,18)
InChIKeyLPQBVSZOGANREN-UHFFFAOYSA-N
MW348.41 g/mol
LogP3.41
Rot. Bonds5

About methyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate

methyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate (PubChem CID 6467791) has the molecular formula C15H12N2O4S2 and a molecular weight of 348.41 g/mol. Its IUPAC name is methyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
PubChem CID6467791
Molecular FormulaC15H12N2O4S2
Molecular Weight348.41 g/mol
Exact Mass348.02
IUPAC Namemethyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1ccsc1NC(=O)CSc1nc2ccccc2o1
InChIInChI=1S/C15H12N2O4S2/c1-20-14(19)9-6-7-22-13(9)17-12(18)8-23-15-16-10-4-2-3-5-11(10)21-15/h2-7H,8H2,1H3,(H,17,18)
InChIKeyLPQBVSZOGANREN-UHFFFAOYSA-N
XLogP3.41
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate (CID 6467791) is methyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate is COC(=O)c1ccsc1NC(=O)CSc1nc2ccccc2o1.
What is the InChIKey of methyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate?
The InChIKey is LPQBVSZOGANREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O4S2/c1-20-14(19)9-6-7-22-13(9)17-12(18)8-23-15-16-10-4-2-3-5-11(10)21-15/h2-7H,8H2,1H3,(H,17,18).
What are the key properties of methyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate?
methyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate has a molecular weight of 348.41 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 6467791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).