5-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylpyridine-2-carboxylic acid

C20H21Cl2N3O4S — CID 59009167

IUPAC5-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylpyridine-2-carboxylic acid
SMILESO=C(CSc1ccc(C(=O)O)nc1)NC[C@H]1CN(Cc2ccc(Cl)c(Cl)c2)CCO1
InChIInChI=1S/C20H21Cl2N3O4S/c21-16-3-1-13(7-17(16)22)10-25-5-6-29-14(11-25)8-24-19(26)12-30-15-2-4-18(20(27)28)23-9-15/h1-4,7,9,14H,5-6,8,10-12H2,(H,24,26)(H,27,28)/t14-/m0/s1
InChIKeyLZJOBBDFNGTEGS-AWEZNQCLSA-N
MW470.38 g/mol
LogP3.20
Rot. Bonds8

About 5-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylpyridine-2-carboxylic acid

5-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylpyridine-2-carboxylic acid (PubChem CID 59009167) has the molecular formula C20H21Cl2N3O4S and a molecular weight of 470.38 g/mol. Its IUPAC name is 5-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylpyridine-2-carboxylic acid
PubChem CID59009167
Molecular FormulaC20H21Cl2N3O4S
Molecular Weight470.38 g/mol
Exact Mass469.06
IUPAC Name5-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylpyridine-2-carboxylic acid
SMILESO=C(CSc1ccc(C(=O)O)nc1)NC[C@H]1CN(Cc2ccc(Cl)c(Cl)c2)CCO1
InChIInChI=1S/C20H21Cl2N3O4S/c21-16-3-1-13(7-17(16)22)10-25-5-6-29-14(11-25)8-24-19(26)12-30-15-2-4-18(20(27)28)23-9-15/h1-4,7,9,14H,5-6,8,10-12H2,(H,24,26)(H,27,28)/t14-/m0/s1
InChIKeyLZJOBBDFNGTEGS-AWEZNQCLSA-N
XLogP3.20
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.38
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylpyridine-2-carboxylic acid?
The IUPAC name of 5-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylpyridine-2-carboxylic acid (CID 59009167) is 5-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylpyridine-2-carboxylic acid.
What is the SMILES notation for 5-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylpyridine-2-carboxylic acid?
The canonical SMILES for 5-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylpyridine-2-carboxylic acid is O=C(CSc1ccc(C(=O)O)nc1)NC[C@H]1CN(Cc2ccc(Cl)c(Cl)c2)CCO1.
What is the InChIKey of 5-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylpyridine-2-carboxylic acid?
The InChIKey is LZJOBBDFNGTEGS-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H21Cl2N3O4S/c21-16-3-1-13(7-17(16)22)10-25-5-6-29-14(11-25)8-24-19(26)12-30-15-2-4-18(20(27)28)23-9-15/h1-4,7,9,14H,5-6,8,10-12H2,(H,24,26)(H,27,28)/t14-/m0/s1.
What are the key properties of 5-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylpyridine-2-carboxylic acid?
5-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylpyridine-2-carboxylic acid has a molecular weight of 470.38 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylpyridine-2-carboxylic acid is sourced from PubChem (CID 59009167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).