(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[5-fluoro-2-methoxy-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]propanoic acid

C19H19ClFN3O8S2 — CID 67155453

IUPAC(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[5-fluoro-2-methoxy-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]propanoic acid
SMILESCOc1c(N2CCOCC2=O)cc(F)cc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)O
InChIInChI=1S/C19H19ClFN3O8S2/c1-31-17-12(24-4-5-32-9-16(24)25)6-10(21)7-14(17)34(29,30)23-11(19(27)28)8-22-18(26)13-2-3-15(20)33-13/h2-3,6-7,11,23H,4-5,8-9H2,1H3,(H,22,26)(H,27,28)/t11-/m0/s1
InChIKeyZCBWNLLBJNADOG-NSHDSACASA-N
MW535.96 g/mol
LogP1.07
Rot. Bonds9

About (2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[5-fluoro-2-methoxy-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]propanoic acid

(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[5-fluoro-2-methoxy-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]propanoic acid (PubChem CID 67155453) has the molecular formula C19H19ClFN3O8S2 and a molecular weight of 535.96 g/mol. Its IUPAC name is (2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[5-fluoro-2-methoxy-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[5-fluoro-2-methoxy-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]propanoic acid
PubChem CID67155453
Molecular FormulaC19H19ClFN3O8S2
Molecular Weight535.96 g/mol
Exact Mass535.03
IUPAC Name(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[5-fluoro-2-methoxy-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]propanoic acid
SMILESCOc1c(N2CCOCC2=O)cc(F)cc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)O
InChIInChI=1S/C19H19ClFN3O8S2/c1-31-17-12(24-4-5-32-9-16(24)25)6-10(21)7-14(17)34(29,30)23-11(19(27)28)8-22-18(26)13-2-3-15(20)33-13/h2-3,6-7,11,23H,4-5,8-9H2,1H3,(H,22,26)(H,27,28)/t11-/m0/s1
InChIKeyZCBWNLLBJNADOG-NSHDSACASA-N
XLogP1.07
TPSA151.34 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.96
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[5-fluoro-2-methoxy-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]propanoic acid?
The IUPAC name of (2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[5-fluoro-2-methoxy-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]propanoic acid (CID 67155453) is (2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[5-fluoro-2-methoxy-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[5-fluoro-2-methoxy-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]propanoic acid?
The canonical SMILES for (2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[5-fluoro-2-methoxy-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]propanoic acid is COc1c(N2CCOCC2=O)cc(F)cc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)O.
What is the InChIKey of (2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[5-fluoro-2-methoxy-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]propanoic acid?
The InChIKey is ZCBWNLLBJNADOG-NSHDSACASA-N. The full InChI is InChI=1S/C19H19ClFN3O8S2/c1-31-17-12(24-4-5-32-9-16(24)25)6-10(21)7-14(17)34(29,30)23-11(19(27)28)8-22-18(26)13-2-3-15(20)33-13/h2-3,6-7,11,23H,4-5,8-9H2,1H3,(H,22,26)(H,27,28)/t11-/m0/s1.
What are the key properties of (2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[5-fluoro-2-methoxy-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]propanoic acid?
(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[5-fluoro-2-methoxy-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]propanoic acid has a molecular weight of 535.96 g/mol, XLogP of 1.07, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[5-fluoro-2-methoxy-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]propanoic acid is sourced from PubChem (CID 67155453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).