5-bromo-N-[4-methoxy-1-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide

C21H22BrN3O5S — CID 11555256

IUPAC5-bromo-N-[4-methoxy-1-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide
SMILESCOC1C(=O)N(c2ccc(N3CCOCC3=O)c(C)c2)CC1NC(=O)c1ccc(Br)s1
InChIInChI=1S/C21H22BrN3O5S/c1-12-9-13(3-4-15(12)24-7-8-30-11-18(24)26)25-10-14(19(29-2)21(25)28)23-20(27)16-5-6-17(22)31-16/h3-6,9,14,19H,7-8,10-11H2,1-2H3,(H,23,27)
InChIKeyKAMJNJGUOTUDND-UHFFFAOYSA-N
MW508.39 g/mol
LogP2.34
Rot. Bonds5

About 5-bromo-N-[4-methoxy-1-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide

5-bromo-N-[4-methoxy-1-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide (PubChem CID 11555256) has the molecular formula C21H22BrN3O5S and a molecular weight of 508.39 g/mol. Its IUPAC name is 5-bromo-N-[4-methoxy-1-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[4-methoxy-1-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide
PubChem CID11555256
Molecular FormulaC21H22BrN3O5S
Molecular Weight508.39 g/mol
Exact Mass507.05
IUPAC Name5-bromo-N-[4-methoxy-1-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide
SMILESCOC1C(=O)N(c2ccc(N3CCOCC3=O)c(C)c2)CC1NC(=O)c1ccc(Br)s1
InChIInChI=1S/C21H22BrN3O5S/c1-12-9-13(3-4-15(12)24-7-8-30-11-18(24)26)25-10-14(19(29-2)21(25)28)23-20(27)16-5-6-17(22)31-16/h3-6,9,14,19H,7-8,10-11H2,1-2H3,(H,23,27)
InChIKeyKAMJNJGUOTUDND-UHFFFAOYSA-N
XLogP2.34
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.39
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 11511970
5-bromo-N-[(4R)-1-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]-5-oxo-4-propylpyrrolidin-3-yl]thiophene-2-carboxamide
CID 143254118
(5-bromothiophen-2-yl) N-[(3R,4R)-4-methyl-1-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]-5-oxopyrrolidin-3-yl]carbamate
CID 69378446
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CID 143254163
5-bromo-N-[1-[3-chloro-4-(3-oxomorpholin-4-yl)phenyl]-5-oxo-4-(pyridin-2-ylmethyl)pyrrolidin-3-yl]thiophene-2-carboxamide
CID 69066635
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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[4-methoxy-1-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-[4-methoxy-1-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide (CID 11555256) is 5-bromo-N-[4-methoxy-1-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[4-methoxy-1-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-[4-methoxy-1-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide is COC1C(=O)N(c2ccc(N3CCOCC3=O)c(C)c2)CC1NC(=O)c1ccc(Br)s1.
What is the InChIKey of 5-bromo-N-[4-methoxy-1-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide?
The InChIKey is KAMJNJGUOTUDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O5S/c1-12-9-13(3-4-15(12)24-7-8-30-11-18(24)26)25-10-14(19(29-2)21(25)28)23-20(27)16-5-6-17(22)31-16/h3-6,9,14,19H,7-8,10-11H2,1-2H3,(H,23,27).
What are the key properties of 5-bromo-N-[4-methoxy-1-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide?
5-bromo-N-[4-methoxy-1-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide has a molecular weight of 508.39 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[4-methoxy-1-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 11555256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).