5-chloro-N-[(2R)-3-methoxy-1-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide

C20H22ClN3O5S — CID 11465140

IUPAC5-chloro-N-[(2R)-3-methoxy-1-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide
SMILESCOC[C@@H](NC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)c(C)c1
InChIInChI=1S/C20H22ClN3O5S/c1-12-9-13(3-4-15(12)24-7-8-29-11-18(24)25)22-19(26)14(10-28-2)23-20(27)16-5-6-17(21)30-16/h3-6,9,14H,7-8,10-11H2,1-2H3,(H,22,26)(H,23,27)/t14-/m1/s1
InChIKeyZJKUSSXXGFPAIZ-CQSZACIVSA-N
MW451.93 g/mol
LogP2.46
Rot. Bonds7

About 5-chloro-N-[(2R)-3-methoxy-1-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide

5-chloro-N-[(2R)-3-methoxy-1-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide (PubChem CID 11465140) has the molecular formula C20H22ClN3O5S and a molecular weight of 451.93 g/mol. Its IUPAC name is 5-chloro-N-[(2R)-3-methoxy-1-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(2R)-3-methoxy-1-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide
PubChem CID11465140
Molecular FormulaC20H22ClN3O5S
Molecular Weight451.93 g/mol
Exact Mass451.10
IUPAC Name5-chloro-N-[(2R)-3-methoxy-1-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide
SMILESCOC[C@@H](NC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)c(C)c1
InChIInChI=1S/C20H22ClN3O5S/c1-12-9-13(3-4-15(12)24-7-8-29-11-18(24)25)22-19(26)14(10-28-2)23-20(27)16-5-6-17(21)30-16/h3-6,9,14H,7-8,10-11H2,1-2H3,(H,22,26)(H,23,27)/t14-/m1/s1
InChIKeyZJKUSSXXGFPAIZ-CQSZACIVSA-N
XLogP2.46
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.93
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2R)-3-methoxy-1-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-[(2R)-3-methoxy-1-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide (CID 11465140) is 5-chloro-N-[(2R)-3-methoxy-1-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[(2R)-3-methoxy-1-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(2R)-3-methoxy-1-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide is COC[C@@H](NC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)c(C)c1.
What is the InChIKey of 5-chloro-N-[(2R)-3-methoxy-1-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide?
The InChIKey is ZJKUSSXXGFPAIZ-CQSZACIVSA-N. The full InChI is InChI=1S/C20H22ClN3O5S/c1-12-9-13(3-4-15(12)24-7-8-29-11-18(24)25)22-19(26)14(10-28-2)23-20(27)16-5-6-17(21)30-16/h3-6,9,14H,7-8,10-11H2,1-2H3,(H,22,26)(H,23,27)/t14-/m1/s1.
What are the key properties of 5-chloro-N-[(2R)-3-methoxy-1-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide?
5-chloro-N-[(2R)-3-methoxy-1-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide has a molecular weight of 451.93 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2R)-3-methoxy-1-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 11465140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).