[(2S)-1-chloro-3-[(5-chlorothiophene-2-carbonyl)amino]propan-2-yl]-[4-(3-oxomorpholin-4-yl)phenyl]carbamic acid

C19H19Cl2N3O5S — CID 118060763

IUPAC[(2S)-1-chloro-3-[(5-chlorothiophene-2-carbonyl)amino]propan-2-yl]-[4-(3-oxomorpholin-4-yl)phenyl]carbamic acid
SMILESO=C(NC[C@@H](CCl)N(C(=O)O)c1ccc(N2CCOCC2=O)cc1)c1ccc(Cl)s1
InChIInChI=1S/C19H19Cl2N3O5S/c20-9-14(10-22-18(26)15-5-6-16(21)30-15)24(19(27)28)13-3-1-12(2-4-13)23-7-8-29-11-17(23)25/h1-6,14H,7-11H2,(H,22,26)(H,27,28)/t14-/m1/s1
InChIKeyYMJVGCJKGLOEDU-CQSZACIVSA-N
MW472.35 g/mol
LogP3.29
Rot. Bonds7

About [(2S)-1-chloro-3-[(5-chlorothiophene-2-carbonyl)amino]propan-2-yl]-[4-(3-oxomorpholin-4-yl)phenyl]carbamic acid

[(2S)-1-chloro-3-[(5-chlorothiophene-2-carbonyl)amino]propan-2-yl]-[4-(3-oxomorpholin-4-yl)phenyl]carbamic acid (PubChem CID 118060763) has the molecular formula C19H19Cl2N3O5S and a molecular weight of 472.35 g/mol. Its IUPAC name is [(2S)-1-chloro-3-[(5-chlorothiophene-2-carbonyl)amino]propan-2-yl]-[4-(3-oxomorpholin-4-yl)phenyl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-chloro-3-[(5-chlorothiophene-2-carbonyl)amino]propan-2-yl]-[4-(3-oxomorpholin-4-yl)phenyl]carbamic acid
PubChem CID118060763
Molecular FormulaC19H19Cl2N3O5S
Molecular Weight472.35 g/mol
Exact Mass471.04
IUPAC Name[(2S)-1-chloro-3-[(5-chlorothiophene-2-carbonyl)amino]propan-2-yl]-[4-(3-oxomorpholin-4-yl)phenyl]carbamic acid
SMILESO=C(NC[C@@H](CCl)N(C(=O)O)c1ccc(N2CCOCC2=O)cc1)c1ccc(Cl)s1
InChIInChI=1S/C19H19Cl2N3O5S/c20-9-14(10-22-18(26)15-5-6-16(21)30-15)24(19(27)28)13-3-1-12(2-4-13)23-7-8-29-11-17(23)25/h1-6,14H,7-11H2,(H,22,26)(H,27,28)/t14-/m1/s1
InChIKeyYMJVGCJKGLOEDU-CQSZACIVSA-N
XLogP3.29
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.35
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-chloro-3-[(5-chlorothiophene-2-carbonyl)amino]propan-2-yl]-[4-(3-oxomorpholin-4-yl)phenyl]carbamic acid?
The IUPAC name of [(2S)-1-chloro-3-[(5-chlorothiophene-2-carbonyl)amino]propan-2-yl]-[4-(3-oxomorpholin-4-yl)phenyl]carbamic acid (CID 118060763) is [(2S)-1-chloro-3-[(5-chlorothiophene-2-carbonyl)amino]propan-2-yl]-[4-(3-oxomorpholin-4-yl)phenyl]carbamic acid.
What is the SMILES notation for [(2S)-1-chloro-3-[(5-chlorothiophene-2-carbonyl)amino]propan-2-yl]-[4-(3-oxomorpholin-4-yl)phenyl]carbamic acid?
The canonical SMILES for [(2S)-1-chloro-3-[(5-chlorothiophene-2-carbonyl)amino]propan-2-yl]-[4-(3-oxomorpholin-4-yl)phenyl]carbamic acid is O=C(NC[C@@H](CCl)N(C(=O)O)c1ccc(N2CCOCC2=O)cc1)c1ccc(Cl)s1.
What is the InChIKey of [(2S)-1-chloro-3-[(5-chlorothiophene-2-carbonyl)amino]propan-2-yl]-[4-(3-oxomorpholin-4-yl)phenyl]carbamic acid?
The InChIKey is YMJVGCJKGLOEDU-CQSZACIVSA-N. The full InChI is InChI=1S/C19H19Cl2N3O5S/c20-9-14(10-22-18(26)15-5-6-16(21)30-15)24(19(27)28)13-3-1-12(2-4-13)23-7-8-29-11-17(23)25/h1-6,14H,7-11H2,(H,22,26)(H,27,28)/t14-/m1/s1.
What are the key properties of [(2S)-1-chloro-3-[(5-chlorothiophene-2-carbonyl)amino]propan-2-yl]-[4-(3-oxomorpholin-4-yl)phenyl]carbamic acid?
[(2S)-1-chloro-3-[(5-chlorothiophene-2-carbonyl)amino]propan-2-yl]-[4-(3-oxomorpholin-4-yl)phenyl]carbamic acid has a molecular weight of 472.35 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-chloro-3-[(5-chlorothiophene-2-carbonyl)amino]propan-2-yl]-[4-(3-oxomorpholin-4-yl)phenyl]carbamic acid is sourced from PubChem (CID 118060763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).