5-bromo-N-[1-[3-chloro-4-(3-oxomorpholin-4-yl)phenyl]-5-oxo-4-(pyridin-2-ylmethyl)pyrrolidin-3-yl]thiophene-2-carboxamide

C25H22BrClN4O4S — CID 69066635

IUPAC5-bromo-N-[1-[3-chloro-4-(3-oxomorpholin-4-yl)phenyl]-5-oxo-4-(pyridin-2-ylmethyl)pyrrolidin-3-yl]thiophene-2-carboxamide
SMILESO=C(NC1CN(c2ccc(N3CCOCC3=O)c(Cl)c2)C(=O)C1Cc1ccccn1)c1ccc(Br)s1
InChIInChI=1S/C25H22BrClN4O4S/c26-22-7-6-21(36-22)24(33)29-19-13-31(25(34)17(19)11-15-3-1-2-8-28-15)16-4-5-20(18(27)12-16)30-9-10-35-14-23(30)32/h1-8,12,17,19H,9-11,13-14H2,(H,29,33)
InChIKeyUCZCUXLMKFGNHO-UHFFFAOYSA-N
MW589.90 g/mol
LogP3.93
Rot. Bonds6

About 5-bromo-N-[1-[3-chloro-4-(3-oxomorpholin-4-yl)phenyl]-5-oxo-4-(pyridin-2-ylmethyl)pyrrolidin-3-yl]thiophene-2-carboxamide

5-bromo-N-[1-[3-chloro-4-(3-oxomorpholin-4-yl)phenyl]-5-oxo-4-(pyridin-2-ylmethyl)pyrrolidin-3-yl]thiophene-2-carboxamide (PubChem CID 69066635) has the molecular formula C25H22BrClN4O4S and a molecular weight of 589.90 g/mol. Its IUPAC name is 5-bromo-N-[1-[3-chloro-4-(3-oxomorpholin-4-yl)phenyl]-5-oxo-4-(pyridin-2-ylmethyl)pyrrolidin-3-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[1-[3-chloro-4-(3-oxomorpholin-4-yl)phenyl]-5-oxo-4-(pyridin-2-ylmethyl)pyrrolidin-3-yl]thiophene-2-carboxamide
PubChem CID69066635
Molecular FormulaC25H22BrClN4O4S
Molecular Weight589.90 g/mol
Exact Mass588.02
IUPAC Name5-bromo-N-[1-[3-chloro-4-(3-oxomorpholin-4-yl)phenyl]-5-oxo-4-(pyridin-2-ylmethyl)pyrrolidin-3-yl]thiophene-2-carboxamide
SMILESO=C(NC1CN(c2ccc(N3CCOCC3=O)c(Cl)c2)C(=O)C1Cc1ccccn1)c1ccc(Br)s1
InChIInChI=1S/C25H22BrClN4O4S/c26-22-7-6-21(36-22)24(33)29-19-13-31(25(34)17(19)11-15-3-1-2-8-28-15)16-4-5-20(18(27)12-16)30-9-10-35-14-23(30)32/h1-8,12,17,19H,9-11,13-14H2,(H,29,33)
InChIKeyUCZCUXLMKFGNHO-UHFFFAOYSA-N
XLogP3.93
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.90
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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5-bromo-N-[4-methoxy-1-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide
CID 11555256
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CID 11511970
5-bromo-N-[(3R)-5-oxo-1-[5-(3-oxomorpholin-4-yl)-2-pyridinyl]pyrrolidin-3-yl]thiophene-2-carboxamide
CID 11568908
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CID 143254163
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CID 69053440
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CID 69378446
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5-chloro-N-[[(5S)-3-[2-(2-fluoroethoxy)-4-(3-oxomorpholin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 73332698

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[1-[3-chloro-4-(3-oxomorpholin-4-yl)phenyl]-5-oxo-4-(pyridin-2-ylmethyl)pyrrolidin-3-yl]thiophene-2-carboxamide?
The IUPAC name of 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) is 5-bromo-N-[1-[3-chloro-4-(3-oxomorpholin-4-yl)phenyl]-5-oxo-4-(pyridin-2-ylmethyl)pyrrolidin-3-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[1-[3-chloro-4-(3-oxomorpholin-4-yl)phenyl]-5-oxo-4-(pyridin-2-ylmethyl)pyrrolidin-3-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-[1-[3-chloro-4-(3-oxomorpholin-4-yl)phenyl]-5-oxo-4-(pyridin-2-ylmethyl)pyrrolidin-3-yl]thiophene-2-carboxamide is O=C(NC1CN(c2ccc(N3CCOCC3=O)c(Cl)c2)C(=O)C1Cc1ccccn1)c1ccc(Br)s1.
What is the InChIKey of 5-bromo-N-[1-[3-chloro-4-(3-oxomorpholin-4-yl)phenyl]-5-oxo-4-(pyridin-2-ylmethyl)pyrrolidin-3-yl]thiophene-2-carboxamide?
The InChIKey is UCZCUXLMKFGNHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrClN4O4S/c26-22-7-6-21(36-22)24(33)29-19-13-31(25(34)17(19)11-15-3-1-2-8-28-15)16-4-5-20(18(27)12-16)30-9-10-35-14-23(30)32/h1-8,12,17,19H,9-11,13-14H2,(H,29,33).
What are the key properties of 5-bromo-N-[1-[3-chloro-4-(3-oxomorpholin-4-yl)phenyl]-5-oxo-4-(pyridin-2-ylmethyl)pyrrolidin-3-yl]thiophene-2-carboxamide?
5-bromo-N-[1-[3-chloro-4-(3-oxomorpholin-4-yl)phenyl]-5-oxo-4-(pyridin-2-ylmethyl)pyrrolidin-3-yl]thiophene-2-carboxamide has a molecular weight of 589.90 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[1-[3-chloro-4-(3-oxomorpholin-4-yl)phenyl]-5-oxo-4-(pyridin-2-ylmethyl)pyrrolidin-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 69066635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).