methyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate

C22H18N2O4S2 — CID 19727859

IUPACmethyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CSc2nc3ccccc3o2)sc(C)c1-c1ccccc1
InChIInChI=1S/C22H18N2O4S2/c1-13-18(14-8-4-3-5-9-14)19(21(26)27-2)20(30-13)24-17(25)12-29-22-23-15-10-6-7-11-16(15)28-22/h3-11H,12H2,1-2H3,(H,24,25)
InChIKeyNFFMYNTXUGIKAA-UHFFFAOYSA-N
MW438.53 g/mol
LogP5.38
Rot. Bonds6

About methyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate

methyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate (PubChem CID 19727859) has the molecular formula C22H18N2O4S2 and a molecular weight of 438.53 g/mol. Its IUPAC name is methyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
PubChem CID19727859
Molecular FormulaC22H18N2O4S2
Molecular Weight438.53 g/mol
Exact Mass438.07
IUPAC Namemethyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CSc2nc3ccccc3o2)sc(C)c1-c1ccccc1
InChIInChI=1S/C22H18N2O4S2/c1-13-18(14-8-4-3-5-9-14)19(21(26)27-2)20(30-13)24-17(25)12-29-22-23-15-10-6-7-11-16(15)28-22/h3-11H,12H2,1-2H3,(H,24,25)
InChIKeyNFFMYNTXUGIKAA-UHFFFAOYSA-N
XLogP5.38
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.53
LogP ≤ 55.38
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 5-methyl-4-phenyl-2-[(2-phenylsulfanylacetyl)amino]thiophene-3-carboxylate
CID 1225581
methyl 5-methyl-4-phenyl-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate
CID 17379565
ethyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 1342250
methyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-5-ethylthiophene-3-carboxylate
CID 19727851
ethyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4159557
methyl 5-methyl-2-[[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 17301588
methyl 2-[[2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19716471
methyl 5-methyl-4-phenyl-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 2132647
2-O-ethyl 4-O-methyl 5-[3-(1,3-benzoxazol-2-ylsulfanyl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 23746322
ethyl 5-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-carbamoyl-2-methylfuran-3-carboxylate
CID 9006387
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4,5-diphenyl-1,3-thiazol-2-yl)acetamide
CID 2336959
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(5-phenyl-1,3-thiazol-2-yl)acetamide
CID 86979352

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate (CID 19727859) is methyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)CSc2nc3ccccc3o2)sc(C)c1-c1ccccc1.
What is the InChIKey of methyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate?
The InChIKey is NFFMYNTXUGIKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O4S2/c1-13-18(14-8-4-3-5-9-14)19(21(26)27-2)20(30-13)24-17(25)12-29-22-23-15-10-6-7-11-16(15)28-22/h3-11H,12H2,1-2H3,(H,24,25).
What are the key properties of methyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate?
methyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate has a molecular weight of 438.53 g/mol, XLogP of 5.38, 6 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]-5-methyl-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 19727859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).