(2S)-2-amino-1-morpholin-4-ylbutan-1-one;methyl 3-bromo-5-phenylthiophene-2-carboxylate;methyl 3-[[(2S)-1-morpholin-4-yl-1-oxobutan-2-yl]amino]-5-phenylthiophene-2-carboxylate

C40H49BrN4O8S2 — CID 157469065

IUPAC(2S)-2-amino-1-morpholin-4-ylbutan-1-one;methyl 3-bromo-5-phenylthiophene-2-carboxylate;methyl 3-[[(2S)-1-morpholin-4-yl-1-oxobutan-2-yl]amino]-5-phenylthiophene-2-carboxylate
SMILESCC[C@H](N)C(=O)N1CCOCC1.CC[C@H](Nc1cc(-c2ccccc2)sc1C(=O)OC)C(=O)N1CCOCC1.COC(=O)c1sc(-c2ccccc2)cc1Br
InChIInChI=1S/C20H24N2O4S.C12H9BrO2S.C8H16N2O2/c1-3-15(19(23)22-9-11-26-12-10-22)21-16-13-17(14-7-5-4-6-8-14)27-18(16)20(24)25-2;1-15-12(14)11-9(13)7-10(16-11)8-5-3-2-4-6-8;1-2-7(9)8(11)10-3-5-12-6-4-10/h4-8,13,15,21H,3,9-12H2,1-2H3;2-7H,1H3;7H,2-6,9H2,1H3/t15-;;7-/m0.0/s1
InChIKeyBUUUHYHRCAZRPH-ZIVMPBDLSA-N
MW857.89 g/mol
LogP6.80
Rot. Bonds10

About (2S)-2-amino-1-morpholin-4-ylbutan-1-one;methyl 3-bromo-5-phenylthiophene-2-carboxylate;methyl 3-[[(2S)-1-morpholin-4-yl-1-oxobutan-2-yl]amino]-5-phenylthiophene-2-carboxylate

(2S)-2-amino-1-morpholin-4-ylbutan-1-one;methyl 3-bromo-5-phenylthiophene-2-carboxylate;methyl 3-[[(2S)-1-morpholin-4-yl-1-oxobutan-2-yl]amino]-5-phenylthiophene-2-carboxylate (PubChem CID 157469065) has the molecular formula C40H49BrN4O8S2 and a molecular weight of 857.89 g/mol. Its IUPAC name is (2S)-2-amino-1-morpholin-4-ylbutan-1-one;methyl 3-bromo-5-phenylthiophene-2-carboxylate;methyl 3-[[(2S)-1-morpholin-4-yl-1-oxobutan-2-yl]amino]-5-phenylthiophene-2-carboxylate.

Molecular Properties

Compound Name(2S)-2-amino-1-morpholin-4-ylbutan-1-one;methyl 3-bromo-5-phenylthiophene-2-carboxylate;methyl 3-[[(2S)-1-morpholin-4-yl-1-oxobutan-2-yl]amino]-5-phenylthiophene-2-carboxylate
PubChem CID157469065
Molecular FormulaC40H49BrN4O8S2
Molecular Weight857.89 g/mol
Exact Mass856.22
IUPAC Name(2S)-2-amino-1-morpholin-4-ylbutan-1-one;methyl 3-bromo-5-phenylthiophene-2-carboxylate;methyl 3-[[(2S)-1-morpholin-4-yl-1-oxobutan-2-yl]amino]-5-phenylthiophene-2-carboxylate
SMILESCC[C@H](N)C(=O)N1CCOCC1.CC[C@H](Nc1cc(-c2ccccc2)sc1C(=O)OC)C(=O)N1CCOCC1.COC(=O)c1sc(-c2ccccc2)cc1Br
InChIInChI=1S/C20H24N2O4S.C12H9BrO2S.C8H16N2O2/c1-3-15(19(23)22-9-11-26-12-10-22)21-16-13-17(14-7-5-4-6-8-14)27-18(16)20(24)25-2;1-15-12(14)11-9(13)7-10(16-11)8-5-3-2-4-6-8;1-2-7(9)8(11)10-3-5-12-6-4-10/h4-8,13,15,21H,3,9-12H2,1-2H3;2-7H,1H3;7H,2-6,9H2,1H3/t15-;;7-/m0.0/s1
InChIKeyBUUUHYHRCAZRPH-ZIVMPBDLSA-N
XLogP6.80
TPSA149.73 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500857.89
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze (2S)-2-amino-1-morpholin-4-ylbutan-1-one;methyl 3-bromo-5-phenylthiophene-2-carboxylate;methyl 3-[[(2S)-1-morpholin-4-yl-1-oxobutan-2-yl]amino]-5-phenylthiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-morpholin-4-ylbutan-1-one;methyl 3-bromo-5-phenylthiophene-2-carboxylate;methyl 3-[[(2S)-1-morpholin-4-yl-1-oxobutan-2-yl]amino]-5-phenylthiophene-2-carboxylate?
The IUPAC name of (2S)-2-amino-1-morpholin-4-ylbutan-1-one;methyl 3-bromo-5-phenylthiophene-2-carboxylate;methyl 3-[[(2S)-1-morpholin-4-yl-1-oxobutan-2-yl]amino]-5-phenylthiophene-2-carboxylate (CID 157469065) is (2S)-2-amino-1-morpholin-4-ylbutan-1-one;methyl 3-bromo-5-phenylthiophene-2-carboxylate;methyl 3-[[(2S)-1-morpholin-4-yl-1-oxobutan-2-yl]amino]-5-phenylthiophene-2-carboxylate.
What is the SMILES notation for (2S)-2-amino-1-morpholin-4-ylbutan-1-one;methyl 3-bromo-5-phenylthiophene-2-carboxylate;methyl 3-[[(2S)-1-morpholin-4-yl-1-oxobutan-2-yl]amino]-5-phenylthiophene-2-carboxylate?
The canonical SMILES for (2S)-2-amino-1-morpholin-4-ylbutan-1-one;methyl 3-bromo-5-phenylthiophene-2-carboxylate;methyl 3-[[(2S)-1-morpholin-4-yl-1-oxobutan-2-yl]amino]-5-phenylthiophene-2-carboxylate is CC[C@H](N)C(=O)N1CCOCC1.CC[C@H](Nc1cc(-c2ccccc2)sc1C(=O)OC)C(=O)N1CCOCC1.COC(=O)c1sc(-c2ccccc2)cc1Br.
What is the InChIKey of (2S)-2-amino-1-morpholin-4-ylbutan-1-one;methyl 3-bromo-5-phenylthiophene-2-carboxylate;methyl 3-[[(2S)-1-morpholin-4-yl-1-oxobutan-2-yl]amino]-5-phenylthiophene-2-carboxylate?
The InChIKey is BUUUHYHRCAZRPH-ZIVMPBDLSA-N. The full InChI is InChI=1S/C20H24N2O4S.C12H9BrO2S.C8H16N2O2/c1-3-15(19(23)22-9-11-26-12-10-22)21-16-13-17(14-7-5-4-6-8-14)27-18(16)20(24)25-2;1-15-12(14)11-9(13)7-10(16-11)8-5-3-2-4-6-8;1-2-7(9)8(11)10-3-5-12-6-4-10/h4-8,13,15,21H,3,9-12H2,1-2H3;2-7H,1H3;7H,2-6,9H2,1H3/t15-;;7-/m0.0/s1.
What are the key properties of (2S)-2-amino-1-morpholin-4-ylbutan-1-one;methyl 3-bromo-5-phenylthiophene-2-carboxylate;methyl 3-[[(2S)-1-morpholin-4-yl-1-oxobutan-2-yl]amino]-5-phenylthiophene-2-carboxylate?
(2S)-2-amino-1-morpholin-4-ylbutan-1-one;methyl 3-bromo-5-phenylthiophene-2-carboxylate;methyl 3-[[(2S)-1-morpholin-4-yl-1-oxobutan-2-yl]amino]-5-phenylthiophene-2-carboxylate has a molecular weight of 857.89 g/mol, XLogP of 6.80, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-morpholin-4-ylbutan-1-one;methyl 3-bromo-5-phenylthiophene-2-carboxylate;methyl 3-[[(2S)-1-morpholin-4-yl-1-oxobutan-2-yl]amino]-5-phenylthiophene-2-carboxylate is sourced from PubChem (CID 157469065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).