[1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(pyrazol-1-ylmethyl)benzoate

C22H22N4O4S — CID 24626793

IUPAC[1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(pyrazol-1-ylmethyl)benzoate
SMILESCC(OC(=O)c1ccc(Cn2cccn2)cc1)C(=O)Nc1sc2c(c1C(N)=O)CCC2
InChIInChI=1S/C22H22N4O4S/c1-13(20(28)25-21-18(19(23)27)16-4-2-5-17(16)31-21)30-22(29)15-8-6-14(7-9-15)12-26-11-3-10-24-26/h3,6-11,13H,2,4-5,12H2,1H3,(H2,23,27)(H,25,28)
InChIKeyBQYCRVOVPNOKSD-UHFFFAOYSA-N
MW438.51 g/mol
LogP2.76
Rot. Bonds7

About [1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(pyrazol-1-ylmethyl)benzoate

[1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(pyrazol-1-ylmethyl)benzoate (PubChem CID 24626793) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is [1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(pyrazol-1-ylmethyl)benzoate.

Molecular Properties

Compound Name[1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(pyrazol-1-ylmethyl)benzoate
PubChem CID24626793
Molecular FormulaC22H22N4O4S
Molecular Weight438.51 g/mol
Exact Mass438.14
IUPAC Name[1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(pyrazol-1-ylmethyl)benzoate
SMILESCC(OC(=O)c1ccc(Cn2cccn2)cc1)C(=O)Nc1sc2c(c1C(N)=O)CCC2
InChIInChI=1S/C22H22N4O4S/c1-13(20(28)25-21-18(19(23)27)16-4-2-5-17(16)31-21)30-22(29)15-8-6-14(7-9-15)12-26-11-3-10-24-26/h3,6-11,13H,2,4-5,12H2,1H3,(H2,23,27)(H,25,28)
InChIKeyBQYCRVOVPNOKSD-UHFFFAOYSA-N
XLogP2.76
TPSA116.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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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
[(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] thiophene-3-carboxylate
CID 9383483
ethyl 2-[[(2S)-2-[4-(tetrazol-1-yl)benzoyl]oxypropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 41319784
[(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
[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-(pyrazol-1-ylmethyl)benzoate
CID 46687654
[1-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 23888091
[(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
[(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 8960079
butan-2-yl 2-[[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19463084
[(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
[1-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 2-chloropyridine-3-carboxylate
CID 23860315

Frequently Asked Questions

What is the IUPAC name of [1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(pyrazol-1-ylmethyl)benzoate?
The IUPAC name of [1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(pyrazol-1-ylmethyl)benzoate (CID 24626793) is [1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(pyrazol-1-ylmethyl)benzoate.
What is the SMILES notation for [1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(pyrazol-1-ylmethyl)benzoate?
The canonical SMILES for [1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(pyrazol-1-ylmethyl)benzoate is CC(OC(=O)c1ccc(Cn2cccn2)cc1)C(=O)Nc1sc2c(c1C(N)=O)CCC2.
What is the InChIKey of [1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(pyrazol-1-ylmethyl)benzoate?
The InChIKey is BQYCRVOVPNOKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4S/c1-13(20(28)25-21-18(19(23)27)16-4-2-5-17(16)31-21)30-22(29)15-8-6-14(7-9-15)12-26-11-3-10-24-26/h3,6-11,13H,2,4-5,12H2,1H3,(H2,23,27)(H,25,28).
What are the key properties of [1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(pyrazol-1-ylmethyl)benzoate?
[1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(pyrazol-1-ylmethyl)benzoate has a molecular weight of 438.51 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(pyrazol-1-ylmethyl)benzoate is sourced from PubChem (CID 24626793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).