[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate

C25H25NO3S — CID 7735684

IUPAC[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate
SMILESCc1ccc(-c2ccsc2C(=O)O[C@@H](C)C(=O)N[C@H]2CCCc3ccccc32)cc1
InChIInChI=1S/C25H25NO3S/c1-16-10-12-19(13-11-16)21-14-15-30-23(21)25(28)29-17(2)24(27)26-22-9-5-7-18-6-3-4-8-20(18)22/h3-4,6,8,10-15,17,22H,5,7,9H2,1-2H3,(H,26,27)/t17-,22-/m0/s1
InChIKeyHQOWKUZJMIFHBB-JTSKRJEESA-N
MW419.55 g/mol
LogP5.46
Rot. Bonds5

About [(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate

[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate (PubChem CID 7735684) has the molecular formula C25H25NO3S and a molecular weight of 419.55 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate
PubChem CID7735684
Molecular FormulaC25H25NO3S
Molecular Weight419.55 g/mol
Exact Mass419.16
IUPAC Name[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate
SMILESCc1ccc(-c2ccsc2C(=O)O[C@@H](C)C(=O)N[C@H]2CCCc3ccccc32)cc1
InChIInChI=1S/C25H25NO3S/c1-16-10-12-19(13-11-16)21-14-15-30-23(21)25(28)29-17(2)24(27)26-22-9-5-7-18-6-3-4-8-20(18)22/h3-4,6,8,10-15,17,22H,5,7,9H2,1-2H3,(H,26,27)/t17-,22-/m0/s1
InChIKeyHQOWKUZJMIFHBB-JTSKRJEESA-N
XLogP5.46
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.55
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3-methylfuran-2-carboxylate
CID 27118370
[(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-chlorobenzoate
CID 7477050
[(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 4-hydroxybenzoate
CID 7777208
[(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3,5-dimethoxybenzoate
CID 7727228
[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 4-bromobenzoate
CID 7478045
(2S)-2-[2-methyl-4-(4-methylphenyl)phenoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 2447877
[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-hydroxy-3-methylbenzoate
CID 7416253
(2R)-2-[2-methyl-4-(4-methylphenyl)phenoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 2447879
[(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3,5-dichlorobenzoate
CID 7724282
[1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 16505631
[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 4-methylsulfanylbenzoate
CID 8507797
[(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 4-phenoxybenzoate
CID 7859697

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate?
The IUPAC name of [(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate (CID 7735684) is [(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate.
What is the SMILES notation for [(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate?
The canonical SMILES for [(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate is Cc1ccc(-c2ccsc2C(=O)O[C@@H](C)C(=O)N[C@H]2CCCc3ccccc32)cc1.
What is the InChIKey of [(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate?
The InChIKey is HQOWKUZJMIFHBB-JTSKRJEESA-N. The full InChI is InChI=1S/C25H25NO3S/c1-16-10-12-19(13-11-16)21-14-15-30-23(21)25(28)29-17(2)24(27)26-22-9-5-7-18-6-3-4-8-20(18)22/h3-4,6,8,10-15,17,22H,5,7,9H2,1-2H3,(H,26,27)/t17-,22-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate?
[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate has a molecular weight of 419.55 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate is sourced from PubChem (CID 7735684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).