propan-2-yl 6-methyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C19H25N3O4S — CID 112833437

IUPACpropan-2-yl 6-methyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCc1noc(CCC(=O)Nc2sc3c(c2C(=O)OC(C)C)CCC(C)C3)n1
InChIInChI=1S/C19H25N3O4S/c1-10(2)25-19(24)17-13-6-5-11(3)9-14(13)27-18(17)21-15(23)7-8-16-20-12(4)22-26-16/h10-11H,5-9H2,1-4H3,(H,21,23)
InChIKeyCAXXTHVXAUOYLP-UHFFFAOYSA-N
MW391.49 g/mol
LogP3.70
Rot. Bonds6

About propan-2-yl 6-methyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

propan-2-yl 6-methyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 112833437) has the molecular formula C19H25N3O4S and a molecular weight of 391.49 g/mol. Its IUPAC name is propan-2-yl 6-methyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 6-methyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID112833437
Molecular FormulaC19H25N3O4S
Molecular Weight391.49 g/mol
Exact Mass391.16
IUPAC Namepropan-2-yl 6-methyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCc1noc(CCC(=O)Nc2sc3c(c2C(=O)OC(C)C)CCC(C)C3)n1
InChIInChI=1S/C19H25N3O4S/c1-10(2)25-19(24)17-13-6-5-11(3)9-14(13)27-18(17)21-15(23)7-8-16-20-12(4)22-26-16/h10-11H,5-9H2,1-4H3,(H,21,23)
InChIKeyCAXXTHVXAUOYLP-UHFFFAOYSA-N
XLogP3.70
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze propan-2-yl 6-methyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

propan-2-yl 2-(3-cyclopentylpropanoylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4676430
ethyl 2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17354598
propan-2-yl 2-acetamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2862694
propan-2-yl (6R)-2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2628640
propan-2-yl 2-[[2-(cyclopropanecarbonyloxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4310550
propan-2-yl 6-methyl-2-[(2-phenoxyacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3439989
propan-2-yl (6R)-6-methyl-2-[(2-phenoxyacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1021521
propan-2-yl (6S)-6-methyl-2-[[2-(4-methylpyridin-1-ium-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8827280
propan-2-yl (6S)-6-methyl-2-[(2-methylfuran-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1022761
propan-2-yl 6-methyl-2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3654721
trans-(1S,2S)-2-[[(6R)-6-methyl-3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 11878466
propan-2-yl 6-methyl-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4016640

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-methyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of propan-2-yl 6-methyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 112833437) is propan-2-yl 6-methyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for propan-2-yl 6-methyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for propan-2-yl 6-methyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is Cc1noc(CCC(=O)Nc2sc3c(c2C(=O)OC(C)C)CCC(C)C3)n1.
What is the InChIKey of propan-2-yl 6-methyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is CAXXTHVXAUOYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4S/c1-10(2)25-19(24)17-13-6-5-11(3)9-14(13)27-18(17)21-15(23)7-8-16-20-12(4)22-26-16/h10-11H,5-9H2,1-4H3,(H,21,23).
What are the key properties of propan-2-yl 6-methyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
propan-2-yl 6-methyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 391.49 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6-methyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 112833437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).