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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Related Compounds

N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2-thiophen-2-ylacetamide
CID 889089
2-(1,3-benzoxazol-2-ylthio)-N-[3-(methylthio)phenyl]acetamide
CID 708756
{4-[(1,3-Benzoxazol-2-ylsulfanyl)methyl]-1,3-thiazol-2-yl}acetonitrile
CID 914556
Ethyl 2-{[(1,3-benzoxazol-2-ylthio)acetyl]amino}-4,5-dimethyl-3-thiophenecarboxylate
CID 1248388
ethyl 5-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2121288
2-(1,3-Benzothiazol-2-ylmethylsulfanyl)-1,3-benzoxazole
CID 2367151
Ethyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]benzoate
CID 2620947
(E)-3-(1,3-benzoxazol-2-yl)-4-(3-methylthiophen-2-yl)but-3-enoic acid
CID 9038315
Diethyl 5-(2-(benzo[d]oxazol-2-ylthio)acetamido)-3-methylthiophene-2,4-dicarboxylate
CID 4060083
N-[3-(1,3-benzoxazol-2-yl)phenyl]-2-(thiophen-2-yl)acetamide
CID 728446
N-[3-(1,3-benzoxazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide
CID 46925888
2-(Thiophen-2-yl)benzo[d]oxazole
CID 11401408

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).