[1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate

C21H23NO3S — CID 16505631

IUPAC[1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
SMILESCC(OC(=O)c1cc2c(s1)CCC2)C(=O)NC1CCCc2ccccc21
InChIInChI=1S/C21H23NO3S/c1-13(25-21(24)19-12-15-8-5-11-18(15)26-19)20(23)22-17-10-4-7-14-6-2-3-9-16(14)17/h2-3,6,9,12-13,17H,4-5,7-8,10-11H2,1H3,(H,22,23)
InChIKeyBUHFVCLWHXJEMW-UHFFFAOYSA-N
MW369.49 g/mol
LogP3.98
Rot. Bonds4

About [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate

[1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate (PubChem CID 16505631) has the molecular formula C21H23NO3S and a molecular weight of 369.49 g/mol. Its IUPAC name is [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
PubChem CID16505631
Molecular FormulaC21H23NO3S
Molecular Weight369.49 g/mol
Exact Mass369.14
IUPAC Name[1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
SMILESCC(OC(=O)c1cc2c(s1)CCC2)C(=O)NC1CCCc2ccccc21
InChIInChI=1S/C21H23NO3S/c1-13(25-21(24)19-12-15-8-5-11-18(15)26-19)20(23)22-17-10-4-7-14-6-2-3-9-16(14)17/h2-3,6,9,12-13,17H,4-5,7-8,10-11H2,1H3,(H,22,23)
InChIKeyBUHFVCLWHXJEMW-UHFFFAOYSA-N
XLogP3.98
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7352062
[1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 3-fluorobenzoate
CID 16524078
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7291785
[(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3,5-dimethoxybenzoate
CID 7727228
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7291779
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7352043
[(2R)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] quinoxaline-6-carboxylate
CID 7677000
[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7043385
[(2R)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3-nitrobenzoate
CID 7476717
[(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3-nitrobenzoate
CID 7476719
[(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3,5-dichlorobenzoate
CID 7724282
[(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-chlorobenzoate
CID 7477050

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
The IUPAC name of [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate (CID 16505631) is [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate.
What is the SMILES notation for [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
The canonical SMILES for [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate is CC(OC(=O)c1cc2c(s1)CCC2)C(=O)NC1CCCc2ccccc21.
What is the InChIKey of [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
The InChIKey is BUHFVCLWHXJEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3S/c1-13(25-21(24)19-12-15-8-5-11-18(15)26-19)20(23)22-17-10-4-7-14-6-2-3-9-16(14)17/h2-3,6,9,12-13,17H,4-5,7-8,10-11H2,1H3,(H,22,23).
What are the key properties of [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
[1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate has a molecular weight of 369.49 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate is sourced from PubChem (CID 16505631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).