propan-2-yl 2-[[2-[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C24H24N2O5S2 — CID 16543950

IUPACpropan-2-yl 2-[[2-[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC(C)OC(=O)c1c(NC(=O)COC(=O)/C=C/c2nc3ccccc3s2)sc2c1CCCC2
InChIInChI=1S/C24H24N2O5S2/c1-14(2)31-24(29)22-15-7-3-5-9-17(15)33-23(22)26-19(27)13-30-21(28)12-11-20-25-16-8-4-6-10-18(16)32-20/h4,6,8,10-12,14H,3,5,7,9,13H2,1-2H3,(H,26,27)/b12-11+
InChIKeyNBOZNCDXTMLJIN-VAWYXSNFSA-N
MW484.60 g/mol
LogP5.00
Rot. Bonds7

About propan-2-yl 2-[[2-[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

propan-2-yl 2-[[2-[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 16543950) has the molecular formula C24H24N2O5S2 and a molecular weight of 484.60 g/mol. Its IUPAC name is propan-2-yl 2-[[2-[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[[2-[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID16543950
Molecular FormulaC24H24N2O5S2
Molecular Weight484.60 g/mol
Exact Mass484.11
IUPAC Namepropan-2-yl 2-[[2-[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC(C)OC(=O)c1c(NC(=O)COC(=O)/C=C/c2nc3ccccc3s2)sc2c1CCCC2
InChIInChI=1S/C24H24N2O5S2/c1-14(2)31-24(29)22-15-7-3-5-9-17(15)33-23(22)26-19(27)13-30-21(28)12-11-20-25-16-8-4-6-10-18(16)32-20/h4,6,8,10-12,14H,3,5,7,9,13H2,1-2H3,(H,26,27)/b12-11+
InChIKeyNBOZNCDXTMLJIN-VAWYXSNFSA-N
XLogP5.00
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze propan-2-yl 2-[[2-[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

propan-2-yl 2-[[2-[(E)-3-phenylprop-2-enoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 16540879
[2-oxo-2-[(3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]ethyl] pyridine-4-carboxylate
CID 2454611
[2-oxo-2-[(3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]ethyl] 1-oxidopyridin-1-ium-2-carboxylate
CID 7774441
propan-2-yl 2-[[2-[(Z)-2-acetamido-3-phenylprop-2-enoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 42969421
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] (E)-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 41358772
propan-2-yl 2-[[2-[2-(4-bromophenyl)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3414274
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7907629
propan-2-yl 2-[[2-(4-oxopentanoyloxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8613425
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
[2-(carbamoylamino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 3978990
propan-2-yl 2-[[2-(4-oxo-4-thiophen-2-ylbutanoyl)oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2453698
[2-(3,5-dimethylanilino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8527488

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[2-[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of propan-2-yl 2-[[2-[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 16543950) is propan-2-yl 2-[[2-[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-[[2-[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for propan-2-yl 2-[[2-[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CC(C)OC(=O)c1c(NC(=O)COC(=O)/C=C/c2nc3ccccc3s2)sc2c1CCCC2.
What is the InChIKey of propan-2-yl 2-[[2-[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is NBOZNCDXTMLJIN-VAWYXSNFSA-N. The full InChI is InChI=1S/C24H24N2O5S2/c1-14(2)31-24(29)22-15-7-3-5-9-17(15)33-23(22)26-19(27)13-30-21(28)12-11-20-25-16-8-4-6-10-18(16)32-20/h4,6,8,10-12,14H,3,5,7,9,13H2,1-2H3,(H,26,27)/b12-11+.
What are the key properties of propan-2-yl 2-[[2-[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
propan-2-yl 2-[[2-[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 484.60 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[2-[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 16543950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).