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

C21H24N4O3S — CID 1256865

IUPACpropan-2-yl 2-[3-(benzotriazol-1-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC(C)OC(=O)c1c(NC(=O)CCn2nnc3ccccc32)sc2c1CCCC2
InChIInChI=1S/C21H24N4O3S/c1-13(2)28-21(27)19-14-7-3-6-10-17(14)29-20(19)22-18(26)11-12-25-16-9-5-4-8-15(16)23-24-25/h4-5,8-9,13H,3,6-7,10-12H2,1-2H3,(H,22,26)
InChIKeyKSYVSHKTGBOOGI-UHFFFAOYSA-N
MW412.52 g/mol
LogP3.97
Rot. Bonds6

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

propan-2-yl 2-[3-(benzotriazol-1-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 1256865) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is propan-2-yl 2-[3-(benzotriazol-1-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[3-(benzotriazol-1-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID1256865
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Namepropan-2-yl 2-[3-(benzotriazol-1-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC(C)OC(=O)c1c(NC(=O)CCn2nnc3ccccc32)sc2c1CCCC2
InChIInChI=1S/C21H24N4O3S/c1-13(2)28-21(27)19-14-7-3-6-10-17(14)29-20(19)22-18(26)11-12-25-16-9-5-4-8-15(16)23-24-25/h4-5,8-9,13H,3,6-7,10-12H2,1-2H3,(H,22,26)
InChIKeyKSYVSHKTGBOOGI-UHFFFAOYSA-N
XLogP3.97
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

propan-2-yl 2-[3-(2-oxo-1-pyridinyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 86983189
propan-2-yl 2-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19553866
propan-2-yl 2-[[6-oxo-6-[(3-propan-2-yloxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]hexanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4160751
ethyl 2-(benzotriazol-1-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19166757
propan-2-yl 2-(pentanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 5107515
propan-2-yl 2-[[2-[(3-propan-2-yloxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3455431
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CID 3341185
propan-2-yl 2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 22200148
3-(benzotriazol-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
CID 863094
propan-2-yl 2-[[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5236162
propan-2-yl 2-[[2-[[4-methyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19727296
propan-2-yl 2-[[2-[[5-(2-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19731810

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[3-(benzotriazol-1-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of propan-2-yl 2-[3-(benzotriazol-1-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 1256865) is propan-2-yl 2-[3-(benzotriazol-1-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-[3-(benzotriazol-1-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for propan-2-yl 2-[3-(benzotriazol-1-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CC(C)OC(=O)c1c(NC(=O)CCn2nnc3ccccc32)sc2c1CCCC2.
What is the InChIKey of propan-2-yl 2-[3-(benzotriazol-1-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is KSYVSHKTGBOOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-13(2)28-21(27)19-14-7-3-6-10-17(14)29-20(19)22-18(26)11-12-25-16-9-5-4-8-15(16)23-24-25/h4-5,8-9,13H,3,6-7,10-12H2,1-2H3,(H,22,26).
What are the key properties of propan-2-yl 2-[3-(benzotriazol-1-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
propan-2-yl 2-[3-(benzotriazol-1-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 412.52 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[3-(benzotriazol-1-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 1256865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).