[(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate

C20H18N2O4S2 — CID 8960079

IUPAC[(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
SMILESC[C@H](OC(=O)c1cc2ccccc2s1)C(=O)Nc1sc2c(c1C(N)=O)CCC2
InChIInChI=1S/C20H18N2O4S2/c1-10(26-20(25)15-9-11-5-2-3-7-13(11)27-15)18(24)22-19-16(17(21)23)12-6-4-8-14(12)28-19/h2-3,5,7,9-10H,4,6,8H2,1H3,(H2,21,23)(H,22,24)/t10-/m0/s1
InChIKeyJHUUDEQNBNCGAV-JTQLQIEISA-N
MW414.51 g/mol
LogP3.73
Rot. Bonds5

About [(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate

[(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate (PubChem CID 8960079) has the molecular formula C20H18N2O4S2 and a molecular weight of 414.51 g/mol. Its IUPAC name is [(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
PubChem CID8960079
Molecular FormulaC20H18N2O4S2
Molecular Weight414.51 g/mol
Exact Mass414.07
IUPAC Name[(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
SMILESC[C@H](OC(=O)c1cc2ccccc2s1)C(=O)Nc1sc2c(c1C(N)=O)CCC2
InChIInChI=1S/C20H18N2O4S2/c1-10(26-20(25)15-9-11-5-2-3-7-13(11)27-15)18(24)22-19-16(17(21)23)12-6-4-8-14(12)28-19/h2-3,5,7,9-10H,4,6,8H2,1H3,(H2,21,23)(H,22,24)/t10-/m0/s1
InChIKeyJHUUDEQNBNCGAV-JTQLQIEISA-N
XLogP3.73
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 8732602
[(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] thiophene-3-carboxylate
CID 9383483
[(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 8739080
[(2R)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 3-(4-ethylphenyl)propanoate
CID 8998827
[(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate
CID 8738316
[(2R)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(2-oxo-1-pyridinyl)acetate
CID 8987544
[(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 8973970
[1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 2-chloro-5-(methylsulfamoyl)benzoate
CID 43015086
[1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(pyrazol-1-ylmethyl)benzoate
CID 24626793
[1-(4-acetylanilino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 43030527
[(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8957172
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 7887410

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate?
The IUPAC name of [(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate (CID 8960079) is [(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate.
What is the SMILES notation for [(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate?
The canonical SMILES for [(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate is C[C@H](OC(=O)c1cc2ccccc2s1)C(=O)Nc1sc2c(c1C(N)=O)CCC2.
What is the InChIKey of [(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate?
The InChIKey is JHUUDEQNBNCGAV-JTQLQIEISA-N. The full InChI is InChI=1S/C20H18N2O4S2/c1-10(26-20(25)15-9-11-5-2-3-7-13(11)27-15)18(24)22-19-16(17(21)23)12-6-4-8-14(12)28-19/h2-3,5,7,9-10H,4,6,8H2,1H3,(H2,21,23)(H,22,24)/t10-/m0/s1.
What are the key properties of [(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate?
[(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate has a molecular weight of 414.51 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate is sourced from PubChem (CID 8960079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).