(5-bromothiophen-2-yl) N-[1-[4-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]carbamate

C23H26BrN3O5S — CID 67526530

IUPAC(5-bromothiophen-2-yl) N-[1-[4-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]carbamate
SMILESCOC[C@@H]1CCCN1C(=O)c1ccc(N2CC(NC(=O)Oc3ccc(Br)s3)CC2=O)cc1C
InChIInChI=1S/C23H26BrN3O5S/c1-14-10-16(5-6-18(14)22(29)26-9-3-4-17(26)13-31-2)27-12-15(11-20(27)28)25-23(30)32-21-8-7-19(24)33-21/h5-8,10,15,17H,3-4,9,11-13H2,1-2H3,(H,25,30)/t15?,17-/m0/s1
InChIKeyFJBNOFFBOGLLDJ-LWKPJOBUSA-N
MW536.45 g/mol
LogP3.96
Rot. Bonds6

About (5-bromothiophen-2-yl) N-[1-[4-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]carbamate

(5-bromothiophen-2-yl) N-[1-[4-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]carbamate (PubChem CID 67526530) has the molecular formula C23H26BrN3O5S and a molecular weight of 536.45 g/mol. Its IUPAC name is (5-bromothiophen-2-yl) N-[1-[4-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Name(5-bromothiophen-2-yl) N-[1-[4-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]carbamate
PubChem CID67526530
Molecular FormulaC23H26BrN3O5S
Molecular Weight536.45 g/mol
Exact Mass535.08
IUPAC Name(5-bromothiophen-2-yl) N-[1-[4-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]carbamate
SMILESCOC[C@@H]1CCCN1C(=O)c1ccc(N2CC(NC(=O)Oc3ccc(Br)s3)CC2=O)cc1C
InChIInChI=1S/C23H26BrN3O5S/c1-14-10-16(5-6-18(14)22(29)26-9-3-4-17(26)13-31-2)27-12-15(11-20(27)28)25-23(30)32-21-8-7-19(24)33-21/h5-8,10,15,17H,3-4,9,11-13H2,1-2H3,(H,25,30)/t15?,17-/m0/s1
InChIKeyFJBNOFFBOGLLDJ-LWKPJOBUSA-N
XLogP3.96
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.45
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(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-[(3R)-1-[4-(4-acetylpiperazine-1-carbonyl)-3-methylphenyl]-5-oxopyrrolidin-3-yl]carbamate
CID 67525696
N-[1-[4-[2-(aminomethyl)piperidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]-5-bromothiophene-2-carboxamide
CID 58713494
CID 89075743
CID 89075743
N-[1-[4-[3-(2-aminoethyl)piperidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]-5-bromothiophene-2-carboxamide
CID 58713429
5-bromo-N-[1-[4-[2-[[ethyl(methyl)amino]methyl]piperidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]-2,3-dihydrothiophene-2-carboxamide
CID 70888449
(5-bromothiophen-2-yl) N-[1-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-5-oxopyrrolidin-3-yl]carbamate
CID 67525648
5-bromo-N-[1-[3-methyl-4-(2-methylmorpholine-4-carbonyl)phenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide
CID 58713416
5-bromo-N-[1-[4-[4-[3-(ethylamino)propyl]piperidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide
CID 58713447
methyl N-[[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]carbamate
CID 7543831
5-bromo-N-[1-[3-methyl-4-[methyl-[2-(methylamino)ethyl]carbamoyl]phenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide
CID 58713461
N-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-2-(2-hydroxyethyl)piperidine-1-carboxamide
CID 43969537

Frequently Asked Questions

What is the IUPAC name of (5-bromothiophen-2-yl) N-[1-[4-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]carbamate?
The IUPAC name of (5-bromothiophen-2-yl) N-[1-[4-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]carbamate (CID 67526530) is (5-bromothiophen-2-yl) N-[1-[4-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]carbamate.
What is the SMILES notation for (5-bromothiophen-2-yl) N-[1-[4-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]carbamate?
The canonical SMILES for (5-bromothiophen-2-yl) N-[1-[4-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]carbamate is COC[C@@H]1CCCN1C(=O)c1ccc(N2CC(NC(=O)Oc3ccc(Br)s3)CC2=O)cc1C.
What is the InChIKey of (5-bromothiophen-2-yl) N-[1-[4-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]carbamate?
The InChIKey is FJBNOFFBOGLLDJ-LWKPJOBUSA-N. The full InChI is InChI=1S/C23H26BrN3O5S/c1-14-10-16(5-6-18(14)22(29)26-9-3-4-17(26)13-31-2)27-12-15(11-20(27)28)25-23(30)32-21-8-7-19(24)33-21/h5-8,10,15,17H,3-4,9,11-13H2,1-2H3,(H,25,30)/t15?,17-/m0/s1.
What are the key properties of (5-bromothiophen-2-yl) N-[1-[4-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]carbamate?
(5-bromothiophen-2-yl) N-[1-[4-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]carbamate has a molecular weight of 536.45 g/mol, XLogP of 3.96, 6 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-[1-[4-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]carbamate is sourced from PubChem (CID 67526530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).