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

C26H30N2O4S — CID 3637662

IUPACmethyl 6-(2-methylbutan-2-yl)-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCC(C)(C)C1CCc2c(sc(NC(=O)c3c(-c4ccccc4)noc3C)c2C(=O)OC)C1
InChIInChI=1S/C26H30N2O4S/c1-6-26(3,4)17-12-13-18-19(14-17)33-24(21(18)25(30)31-5)27-23(29)20-15(2)32-28-22(20)16-10-8-7-9-11-16/h7-11,17H,6,12-14H2,1-5H3,(H,27,29)
InChIKeyZEWAFBUUTPJJJP-UHFFFAOYSA-N
MW466.60 g/mol
LogP6.29
Rot. Bonds6

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

methyl 6-(2-methylbutan-2-yl)-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 3637662) has the molecular formula C26H30N2O4S and a molecular weight of 466.60 g/mol. Its IUPAC name is methyl 6-(2-methylbutan-2-yl)-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-(2-methylbutan-2-yl)-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID3637662
Molecular FormulaC26H30N2O4S
Molecular Weight466.60 g/mol
Exact Mass466.19
IUPAC Namemethyl 6-(2-methylbutan-2-yl)-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCC(C)(C)C1CCc2c(sc(NC(=O)c3c(-c4ccccc4)noc3C)c2C(=O)OC)C1
InChIInChI=1S/C26H30N2O4S/c1-6-26(3,4)17-12-13-18-19(14-17)33-24(21(18)25(30)31-5)27-23(29)20-15(2)32-28-22(20)16-10-8-7-9-11-16/h7-11,17H,6,12-14H2,1-5H3,(H,27,29)
InChIKeyZEWAFBUUTPJJJP-UHFFFAOYSA-N
XLogP6.29
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.60
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

methyl 2-[[6-[[3-methoxycarbonyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyridine-2-carbonyl]amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5070836
methyl (6S)-2-[[4-[[(6S)-3-methoxycarbonyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoyl]amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 40732923
methyl 6-(2-methylbutan-2-yl)-2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5184313
methyl 2-[(4-bromobenzoyl)amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4074556
ethyl 2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4549452
methyl 2-[[2-(2,4-dichlorophenyl)-3-methylquinoline-4-carbonyl]amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4682174
(6S)-2-benzamido-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1221271
propyl 6-(2-methylbutan-2-yl)-2-[[6-[[6-(2-methylbutan-2-yl)-3-propoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyridine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5240392
ethyl (6R)-6-(2-methylbutan-2-yl)-2-[[2-(trifluoromethyl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92768933
methyl 5-(diethylcarbamoyl)-4-methyl-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiophene-3-carboxylate
CID 3452130
ethyl (6S)-6-tert-butyl-2-[(3-methyl-2-phenylquinoline-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2163262
cis-(1S,2R)-2-[[(6R)-3-methoxycarbonyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 27527394

Frequently Asked Questions

What is the IUPAC name of methyl 6-(2-methylbutan-2-yl)-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 6-(2-methylbutan-2-yl)-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 3637662) is methyl 6-(2-methylbutan-2-yl)-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 6-(2-methylbutan-2-yl)-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 6-(2-methylbutan-2-yl)-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCC(C)(C)C1CCc2c(sc(NC(=O)c3c(-c4ccccc4)noc3C)c2C(=O)OC)C1.
What is the InChIKey of methyl 6-(2-methylbutan-2-yl)-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is ZEWAFBUUTPJJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O4S/c1-6-26(3,4)17-12-13-18-19(14-17)33-24(21(18)25(30)31-5)27-23(29)20-15(2)32-28-22(20)16-10-8-7-9-11-16/h7-11,17H,6,12-14H2,1-5H3,(H,27,29).
What are the key properties of methyl 6-(2-methylbutan-2-yl)-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 6-(2-methylbutan-2-yl)-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 466.60 g/mol, XLogP of 6.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2-methylbutan-2-yl)-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 3637662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).