[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate

C19H21NO3S — CID 9383060

IUPAC[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate
SMILESCc1cc(C(=O)O[C@@H](C)C(=O)Nc2ccc3c(c2)CCC3)c(C)s1
InChIInChI=1S/C19H21NO3S/c1-11-9-17(13(3)24-11)19(22)23-12(2)18(21)20-16-8-7-14-5-4-6-15(14)10-16/h7-10,12H,4-6H2,1-3H3,(H,20,21)/t12-/m0/s1
InChIKeyQTKQPSYVSVSQDW-LBPRGKRZSA-N
MW343.45 g/mol
LogP4.04
Rot. Bonds4

About [(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate

[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate (PubChem CID 9383060) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is [(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate
PubChem CID9383060
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Name[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate
SMILESCc1cc(C(=O)O[C@@H](C)C(=O)Nc2ccc3c(c2)CCC3)c(C)s1
InChIInChI=1S/C19H21NO3S/c1-11-9-17(13(3)24-11)19(22)23-12(2)18(21)20-16-8-7-14-5-4-6-15(14)10-16/h7-10,12H,4-6H2,1-3H3,(H,20,21)/t12-/m0/s1
InChIKeyQTKQPSYVSVSQDW-LBPRGKRZSA-N
XLogP4.04
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate with MolForge

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Related Compounds

[(2R)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 8578547
[1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 5-acetamidothiophene-2-carboxylate
CID 42895697
[(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2,5-dimethylthiophene-3-carboxylate
CID 9383040
[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate
CID 8733934
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate
CID 8878303
[(2R)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate
CID 9382977
[1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2-acetamidopropanoate
CID 45354771
[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 3-aminopyrazine-2-carboxylate
CID 41104835
[1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42896385
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate
CID 8878392
[(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 2,5-dimethylthiophene-3-carboxylate
CID 9383000
[(2R)-1-anilino-1-oxopropan-2-yl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010390

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate?
The IUPAC name of [(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate (CID 9383060) is [(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for [(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for [(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate is Cc1cc(C(=O)O[C@@H](C)C(=O)Nc2ccc3c(c2)CCC3)c(C)s1.
What is the InChIKey of [(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate?
The InChIKey is QTKQPSYVSVSQDW-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-11-9-17(13(3)24-11)19(22)23-12(2)18(21)20-16-8-7-14-5-4-6-15(14)10-16/h7-10,12H,4-6H2,1-3H3,(H,20,21)/t12-/m0/s1.
What are the key properties of [(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate?
[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate has a molecular weight of 343.45 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 9383060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).