(5-bromothiophen-2-yl) N-[4-methyl-1-[6-methyl-5-(3-oxomorpholin-4-yl)-2-pyridinyl]-5-oxopyrrolidin-3-yl]carbamate

C20H21BrN4O5S — CID 91497363

IUPAC(5-bromothiophen-2-yl) N-[4-methyl-1-[6-methyl-5-(3-oxomorpholin-4-yl)-2-pyridinyl]-5-oxopyrrolidin-3-yl]carbamate
SMILESCc1nc(N2CC(NC(=O)Oc3ccc(Br)s3)C(C)C2=O)ccc1N1CCOCC1=O
InChIInChI=1S/C20H21BrN4O5S/c1-11-13(23-20(28)30-18-6-4-15(21)31-18)9-25(19(11)27)16-5-3-14(12(2)22-16)24-7-8-29-10-17(24)26/h3-6,11,13H,7-10H2,1-2H3,(H,23,28)
InChIKeyHFMWDPHWPQYSIU-UHFFFAOYSA-N
MW509.38 g/mol
LogP2.72
Rot. Bonds4

About (5-bromothiophen-2-yl) N-[4-methyl-1-[6-methyl-5-(3-oxomorpholin-4-yl)-2-pyridinyl]-5-oxopyrrolidin-3-yl]carbamate

(5-bromothiophen-2-yl) N-[4-methyl-1-[6-methyl-5-(3-oxomorpholin-4-yl)-2-pyridinyl]-5-oxopyrrolidin-3-yl]carbamate (PubChem CID 91497363) has the molecular formula C20H21BrN4O5S and a molecular weight of 509.38 g/mol. Its IUPAC name is (5-bromothiophen-2-yl) N-[4-methyl-1-[6-methyl-5-(3-oxomorpholin-4-yl)-2-pyridinyl]-5-oxopyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Name(5-bromothiophen-2-yl) N-[4-methyl-1-[6-methyl-5-(3-oxomorpholin-4-yl)-2-pyridinyl]-5-oxopyrrolidin-3-yl]carbamate
PubChem CID91497363
Molecular FormulaC20H21BrN4O5S
Molecular Weight509.38 g/mol
Exact Mass508.04
IUPAC Name(5-bromothiophen-2-yl) N-[4-methyl-1-[6-methyl-5-(3-oxomorpholin-4-yl)-2-pyridinyl]-5-oxopyrrolidin-3-yl]carbamate
SMILESCc1nc(N2CC(NC(=O)Oc3ccc(Br)s3)C(C)C2=O)ccc1N1CCOCC1=O
InChIInChI=1S/C20H21BrN4O5S/c1-11-13(23-20(28)30-18-6-4-15(21)31-18)9-25(19(11)27)16-5-3-14(12(2)22-16)24-7-8-29-10-17(24)26/h3-6,11,13H,7-10H2,1-2H3,(H,23,28)
InChIKeyHFMWDPHWPQYSIU-UHFFFAOYSA-N
XLogP2.72
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.38
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(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
(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-ethynyl-N-[1-[6-methyl-5-(3-oxomorpholin-4-yl)-2-pyridinyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide
CID 72983870
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-acetyl-4-[[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]piperidin-4-yl]carbamate
CID 91387562
(5-bromothiophen-2-yl) N-[1-[[3-bromo-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]cyclopentyl]carbamate
CID 90983061
(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-bromothiophen-2-yl) N-[1-[[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)phenyl]carbamoyl]cyclopentyl]carbamate
CID 90810431
5-bromo-N-[(4R)-1-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]-5-oxo-4-propylpyrrolidin-3-yl]thiophene-2-carboxamide
CID 143254118
4-methyl-3-(3-oxomorpholin-4-yl)benzoic acid
CID 82513246
5-bromo-N-[(3R)-5-oxo-1-[5-(3-oxomorpholin-4-yl)-2-pyridinyl]pyrrolidin-3-yl]thiophene-2-carboxamide
CID 11568908
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

Frequently Asked Questions

What is the IUPAC name of (5-bromothiophen-2-yl) N-[4-methyl-1-[6-methyl-5-(3-oxomorpholin-4-yl)-2-pyridinyl]-5-oxopyrrolidin-3-yl]carbamate?
The IUPAC name of (5-bromothiophen-2-yl) N-[4-methyl-1-[6-methyl-5-(3-oxomorpholin-4-yl)-2-pyridinyl]-5-oxopyrrolidin-3-yl]carbamate (CID 91497363) is (5-bromothiophen-2-yl) N-[4-methyl-1-[6-methyl-5-(3-oxomorpholin-4-yl)-2-pyridinyl]-5-oxopyrrolidin-3-yl]carbamate.
What is the SMILES notation for (5-bromothiophen-2-yl) N-[4-methyl-1-[6-methyl-5-(3-oxomorpholin-4-yl)-2-pyridinyl]-5-oxopyrrolidin-3-yl]carbamate?
The canonical SMILES for (5-bromothiophen-2-yl) N-[4-methyl-1-[6-methyl-5-(3-oxomorpholin-4-yl)-2-pyridinyl]-5-oxopyrrolidin-3-yl]carbamate is Cc1nc(N2CC(NC(=O)Oc3ccc(Br)s3)C(C)C2=O)ccc1N1CCOCC1=O.
What is the InChIKey of (5-bromothiophen-2-yl) N-[4-methyl-1-[6-methyl-5-(3-oxomorpholin-4-yl)-2-pyridinyl]-5-oxopyrrolidin-3-yl]carbamate?
The InChIKey is HFMWDPHWPQYSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN4O5S/c1-11-13(23-20(28)30-18-6-4-15(21)31-18)9-25(19(11)27)16-5-3-14(12(2)22-16)24-7-8-29-10-17(24)26/h3-6,11,13H,7-10H2,1-2H3,(H,23,28).
What are the key properties of (5-bromothiophen-2-yl) N-[4-methyl-1-[6-methyl-5-(3-oxomorpholin-4-yl)-2-pyridinyl]-5-oxopyrrolidin-3-yl]carbamate?
(5-bromothiophen-2-yl) N-[4-methyl-1-[6-methyl-5-(3-oxomorpholin-4-yl)-2-pyridinyl]-5-oxopyrrolidin-3-yl]carbamate has a molecular weight of 509.38 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromothiophen-2-yl) N-[4-methyl-1-[6-methyl-5-(3-oxomorpholin-4-yl)-2-pyridinyl]-5-oxopyrrolidin-3-yl]carbamate is sourced from PubChem (CID 91497363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).