methyl 2-[[4-[(2-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C22H21FN2O5S — CID 19492821

IUPACmethyl 2-[[4-[(2-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2noc(C)c2COc2ccccc2F)sc2c1CCCC2
InChIInChI=1S/C22H21FN2O5S/c1-12-14(11-29-16-9-5-4-8-15(16)23)19(25-30-12)20(26)24-21-18(22(27)28-2)13-7-3-6-10-17(13)31-21/h4-5,8-9H,3,6-7,10-11H2,1-2H3,(H,24,26)
InChIKeyJFUKBRBPRVOSMD-UHFFFAOYSA-N
MW444.48 g/mol
LogP4.68
Rot. Bonds6

About methyl 2-[[4-[(2-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[[4-[(2-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 19492821) has the molecular formula C22H21FN2O5S and a molecular weight of 444.48 g/mol. Its IUPAC name is methyl 2-[[4-[(2-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-[(2-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID19492821
Molecular FormulaC22H21FN2O5S
Molecular Weight444.48 g/mol
Exact Mass444.12
IUPAC Namemethyl 2-[[4-[(2-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2noc(C)c2COc2ccccc2F)sc2c1CCCC2
InChIInChI=1S/C22H21FN2O5S/c1-12-14(11-29-16-9-5-4-8-15(16)23)19(25-30-12)20(26)24-21-18(22(27)28-2)13-7-3-6-10-17(13)31-21/h4-5,8-9H,3,6-7,10-11H2,1-2H3,(H,24,26)
InChIKeyJFUKBRBPRVOSMD-UHFFFAOYSA-N
XLogP4.68
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[4-[(2-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[[5-methyl-4-[(4-methylphenoxy)methyl]-1,2-oxazole-3-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19488568
methyl 2-[[5-methyl-4-[(3-methylphenoxy)methyl]-1,2-oxazole-3-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19488276
methyl 2-[(4,5-dimethyl-1,2-oxazole-3-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 17026544
N-cycloheptyl-4-[(2-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19492794
methyl 2-[[5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19442677
methyl 2-[[5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19442691
4-[(2-fluorophenoxy)methyl]-5-methyl-N-(2-methylpropyl)-1,2-oxazole-3-carboxamide
CID 19492841
4-[(2-fluorophenoxy)methyl]-5-methyl-N-propyl-1,2-oxazole-3-carboxamide
CID 19490221
methyl 2-(pyridine-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19224257
methyl 2-[(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 17173104
methyl 2-[[4-[(2-methylphenoxy)methyl]thiophene-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19498731
4-[(2-methoxyphenoxy)methyl]-5-methyl-N-(2,3,4,5,6-pentafluorophenyl)-1,2-oxazole-3-carboxamide
CID 19442830

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[(2-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[[4-[(2-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 19492821) is methyl 2-[[4-[(2-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[4-[(2-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[4-[(2-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2noc(C)c2COc2ccccc2F)sc2c1CCCC2.
What is the InChIKey of methyl 2-[[4-[(2-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is JFUKBRBPRVOSMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O5S/c1-12-14(11-29-16-9-5-4-8-15(16)23)19(25-30-12)20(26)24-21-18(22(27)28-2)13-7-3-6-10-17(13)31-21/h4-5,8-9H,3,6-7,10-11H2,1-2H3,(H,24,26).
What are the key properties of methyl 2-[[4-[(2-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[[4-[(2-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 444.48 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[(2-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 19492821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).