(5-bromothiophen-2-yl) N-[(3R,4R)-4-methyl-1-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]-5-oxopyrrolidin-3-yl]carbamate

C21H22BrN3O5S — CID 69378446

IUPAC(5-bromothiophen-2-yl) N-[(3R,4R)-4-methyl-1-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]-5-oxopyrrolidin-3-yl]carbamate
SMILESCc1cc(N2C[C@H](NC(=O)Oc3ccc(Br)s3)[C@@H](C)C2=O)ccc1N1CCOCC1=O
InChIInChI=1S/C21H22BrN3O5S/c1-12-9-14(3-4-16(12)24-7-8-29-11-18(24)26)25-10-15(13(2)20(25)27)23-21(28)30-19-6-5-17(22)31-19/h3-6,9,13,15H,7-8,10-11H2,1-2H3,(H,23,28)/t13-,15+/m1/s1
InChIKeyDIFUWPSOBZLZFE-HIFRSBDPSA-N
MW508.39 g/mol
LogP3.32
Rot. Bonds4

About (5-bromothiophen-2-yl) N-[(3R,4R)-4-methyl-1-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]-5-oxopyrrolidin-3-yl]carbamate

(5-bromothiophen-2-yl) N-[(3R,4R)-4-methyl-1-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]-5-oxopyrrolidin-3-yl]carbamate (PubChem CID 69378446) has the molecular formula C21H22BrN3O5S and a molecular weight of 508.39 g/mol. Its IUPAC name is (5-bromothiophen-2-yl) N-[(3R,4R)-4-methyl-1-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]-5-oxopyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Name(5-bromothiophen-2-yl) N-[(3R,4R)-4-methyl-1-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]-5-oxopyrrolidin-3-yl]carbamate
PubChem CID69378446
Molecular FormulaC21H22BrN3O5S
Molecular Weight508.39 g/mol
Exact Mass507.05
IUPAC Name(5-bromothiophen-2-yl) N-[(3R,4R)-4-methyl-1-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]-5-oxopyrrolidin-3-yl]carbamate
SMILESCc1cc(N2C[C@H](NC(=O)Oc3ccc(Br)s3)[C@@H](C)C2=O)ccc1N1CCOCC1=O
InChIInChI=1S/C21H22BrN3O5S/c1-12-9-14(3-4-16(12)24-7-8-29-11-18(24)26)25-10-15(13(2)20(25)27)23-21(28)30-19-6-5-17(22)31-19/h3-6,9,13,15H,7-8,10-11H2,1-2H3,(H,23,28)/t13-,15+/m1/s1
InChIKeyDIFUWPSOBZLZFE-HIFRSBDPSA-N
XLogP3.32
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.39
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(5-bromothiophen-2-yl) N-[4-methyl-1-[6-methyl-5-(3-oxomorpholin-4-yl)-2-pyridinyl]-5-oxopyrrolidin-3-yl]carbamate
CID 91497363
5-bromo-N-[4-methoxy-1-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide
CID 11555256
(5-bromothiophen-2-yl) N-[1-[3-bromo-4-(4-methyl-2-oxo-1,3-oxazolidin-3-yl)phenyl]-4-methyl-5-oxopyrrolidin-3-yl]carbamate
CID 69380101
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-bromo-N-[(4R)-4-methoxy-1-[3-methyl-4-(5-oxo-1,4-oxazepan-4-yl)phenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide
CID 11511970
(5-bromothiophen-2-yl) N-[1-acetyl-4-[[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]piperidin-4-yl]carbamate
CID 91387562
(5-bromothiophen-2-yl) N-[3-[[3-methyl-4-(5-oxo-1,4-oxazepan-4-yl)phenyl]carbamoyl]oxolan-3-yl]carbamate
CID 69465984
(5-bromothiophen-2-yl) N-[(2R)-1-[2-fluoro-5-methyl-4-(3-oxomorpholin-4-yl)anilino]-3-methoxy-1-oxopropan-2-yl]carbamate
CID 90991988
5-bromo-N-[5-methylidene-1-[3-methyl-4-(5-oxo-1,4-oxazepan-4-yl)phenyl]pyrrolidin-3-yl]thiophene-2-carboxamide
CID 143254163
(5-bromothiophen-2-yl) N-[(3R)-1-[4-(4-acetylpiperazine-1-carbonyl)-3-methylphenyl]-5-oxopyrrolidin-3-yl]carbamate
CID 67525696
(5-bromothiophen-2-yl) N-[1-[[3-bromo-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]cyclopentyl]carbamate
CID 90983061
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

Frequently Asked Questions

What is the IUPAC name of (5-bromothiophen-2-yl) N-[(3R,4R)-4-methyl-1-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]-5-oxopyrrolidin-3-yl]carbamate?
The IUPAC name of (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) is (5-bromothiophen-2-yl) N-[(3R,4R)-4-methyl-1-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]-5-oxopyrrolidin-3-yl]carbamate.
What is the SMILES notation for (5-bromothiophen-2-yl) N-[(3R,4R)-4-methyl-1-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]-5-oxopyrrolidin-3-yl]carbamate?
The canonical SMILES for (5-bromothiophen-2-yl) N-[(3R,4R)-4-methyl-1-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]-5-oxopyrrolidin-3-yl]carbamate is Cc1cc(N2C[C@H](NC(=O)Oc3ccc(Br)s3)[C@@H](C)C2=O)ccc1N1CCOCC1=O.
What is the InChIKey of (5-bromothiophen-2-yl) N-[(3R,4R)-4-methyl-1-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]-5-oxopyrrolidin-3-yl]carbamate?
The InChIKey is DIFUWPSOBZLZFE-HIFRSBDPSA-N. The full InChI is InChI=1S/C21H22BrN3O5S/c1-12-9-14(3-4-16(12)24-7-8-29-11-18(24)26)25-10-15(13(2)20(25)27)23-21(28)30-19-6-5-17(22)31-19/h3-6,9,13,15H,7-8,10-11H2,1-2H3,(H,23,28)/t13-,15+/m1/s1.
What are the key properties of (5-bromothiophen-2-yl) N-[(3R,4R)-4-methyl-1-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]-5-oxopyrrolidin-3-yl]carbamate?
(5-bromothiophen-2-yl) N-[(3R,4R)-4-methyl-1-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]-5-oxopyrrolidin-3-yl]carbamate has a molecular weight of 508.39 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromothiophen-2-yl) N-[(3R,4R)-4-methyl-1-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]-5-oxopyrrolidin-3-yl]carbamate is sourced from PubChem (CID 69378446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).