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

C24H24BrN3O3S — CID 67525648

IUPAC(5-bromothiophen-2-yl) N-[1-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-5-oxopyrrolidin-3-yl]carbamate
SMILESCN(C)Cc1ccccc1-c1ccc(N2CC(NC(=O)Oc3ccc(Br)s3)CC2=O)cc1
InChIInChI=1S/C24H24BrN3O3S/c1-27(2)14-17-5-3-4-6-20(17)16-7-9-19(10-8-16)28-15-18(13-22(28)29)26-24(30)31-23-12-11-21(25)32-23/h3-12,18H,13-15H2,1-2H3,(H,26,30)
InChIKeyWHZHNPYSBYLRRL-UHFFFAOYSA-N
MW514.45 g/mol
LogP5.13
Rot. Bonds6

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

(5-bromothiophen-2-yl) N-[1-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-5-oxopyrrolidin-3-yl]carbamate (PubChem CID 67525648) has the molecular formula C24H24BrN3O3S and a molecular weight of 514.45 g/mol. Its IUPAC name is (5-bromothiophen-2-yl) N-[1-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-5-oxopyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Name(5-bromothiophen-2-yl) N-[1-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-5-oxopyrrolidin-3-yl]carbamate
PubChem CID67525648
Molecular FormulaC24H24BrN3O3S
Molecular Weight514.45 g/mol
Exact Mass513.07
IUPAC Name(5-bromothiophen-2-yl) N-[1-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-5-oxopyrrolidin-3-yl]carbamate
SMILESCN(C)Cc1ccccc1-c1ccc(N2CC(NC(=O)Oc3ccc(Br)s3)CC2=O)cc1
InChIInChI=1S/C24H24BrN3O3S/c1-27(2)14-17-5-3-4-6-20(17)16-7-9-19(10-8-16)28-15-18(13-22(28)29)26-24(30)31-23-12-11-21(25)32-23/h3-12,18H,13-15H2,1-2H3,(H,26,30)
InChIKeyWHZHNPYSBYLRRL-UHFFFAOYSA-N
XLogP5.13
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.45
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(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-[4-[2-(3-hydroxypropyl)piperidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]carbamate
CID 67527098
(5-bromothiophen-2-yl) N-[1-[4-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]carbamate
CID 67526530
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CID 18564044
benzyl N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamate
CID 110736817
N-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-phenylacetamide
CID 43971002
N-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-2-(4-phenylphenyl)acetamide
CID 43971255
tert-butyl N-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]carbamate
CID 122445967
N-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-2-phenylacetamide
CID 7255321
2-(1,3-dioxoisoindol-2-yl)-N-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]acetamide
CID 43971017
1-benzyl-3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-methylurea
CID 7545606
1-[2-[benzyl(methyl)amino]ethyl]-3-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea
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Frequently Asked Questions

What is the IUPAC name of (5-bromothiophen-2-yl) N-[1-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-5-oxopyrrolidin-3-yl]carbamate?
The IUPAC name of (5-bromothiophen-2-yl) N-[1-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-5-oxopyrrolidin-3-yl]carbamate (CID 67525648) is (5-bromothiophen-2-yl) N-[1-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-5-oxopyrrolidin-3-yl]carbamate.
What is the SMILES notation for (5-bromothiophen-2-yl) N-[1-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-5-oxopyrrolidin-3-yl]carbamate?
The canonical SMILES for (5-bromothiophen-2-yl) N-[1-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-5-oxopyrrolidin-3-yl]carbamate is CN(C)Cc1ccccc1-c1ccc(N2CC(NC(=O)Oc3ccc(Br)s3)CC2=O)cc1.
What is the InChIKey of (5-bromothiophen-2-yl) N-[1-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-5-oxopyrrolidin-3-yl]carbamate?
The InChIKey is WHZHNPYSBYLRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrN3O3S/c1-27(2)14-17-5-3-4-6-20(17)16-7-9-19(10-8-16)28-15-18(13-22(28)29)26-24(30)31-23-12-11-21(25)32-23/h3-12,18H,13-15H2,1-2H3,(H,26,30).
What are the key properties of (5-bromothiophen-2-yl) N-[1-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-5-oxopyrrolidin-3-yl]carbamate?
(5-bromothiophen-2-yl) N-[1-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-5-oxopyrrolidin-3-yl]carbamate has a molecular weight of 514.45 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromothiophen-2-yl) N-[1-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-5-oxopyrrolidin-3-yl]carbamate is sourced from PubChem (CID 67525648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).