6-chloro-N-[[1-[4-[1-(diethylamino)-2-methylpropan-2-yl]phenyl]-5-oxopyrrolidin-3-yl]methyl]-1-benzothiophene-2-carboxamide

C28H34ClN3O2S — CID 18447764

IUPAC6-chloro-N-[[1-[4-[1-(diethylamino)-2-methylpropan-2-yl]phenyl]-5-oxopyrrolidin-3-yl]methyl]-1-benzothiophene-2-carboxamide
SMILESCCN(CC)CC(C)(C)c1ccc(N2CC(CNC(=O)c3cc4ccc(Cl)cc4s3)CC2=O)cc1
InChIInChI=1S/C28H34ClN3O2S/c1-5-31(6-2)18-28(3,4)21-8-11-23(12-9-21)32-17-19(13-26(32)33)16-30-27(34)25-14-20-7-10-22(29)15-24(20)35-25/h7-12,14-15,19H,5-6,13,16-18H2,1-4H3,(H,30,34)
InChIKeyPKMIAORVDAOXGG-UHFFFAOYSA-N
MW512.12 g/mol
LogP5.96
Rot. Bonds9

About 6-chloro-N-[[1-[4-[1-(diethylamino)-2-methylpropan-2-yl]phenyl]-5-oxopyrrolidin-3-yl]methyl]-1-benzothiophene-2-carboxamide

6-chloro-N-[[1-[4-[1-(diethylamino)-2-methylpropan-2-yl]phenyl]-5-oxopyrrolidin-3-yl]methyl]-1-benzothiophene-2-carboxamide (PubChem CID 18447764) has the molecular formula C28H34ClN3O2S and a molecular weight of 512.12 g/mol. Its IUPAC name is 6-chloro-N-[[1-[4-[1-(diethylamino)-2-methylpropan-2-yl]phenyl]-5-oxopyrrolidin-3-yl]methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[[1-[4-[1-(diethylamino)-2-methylpropan-2-yl]phenyl]-5-oxopyrrolidin-3-yl]methyl]-1-benzothiophene-2-carboxamide
PubChem CID18447764
Molecular FormulaC28H34ClN3O2S
Molecular Weight512.12 g/mol
Exact Mass511.21
IUPAC Name6-chloro-N-[[1-[4-[1-(diethylamino)-2-methylpropan-2-yl]phenyl]-5-oxopyrrolidin-3-yl]methyl]-1-benzothiophene-2-carboxamide
SMILESCCN(CC)CC(C)(C)c1ccc(N2CC(CNC(=O)c3cc4ccc(Cl)cc4s3)CC2=O)cc1
InChIInChI=1S/C28H34ClN3O2S/c1-5-31(6-2)18-28(3,4)21-8-11-23(12-9-21)32-17-19(13-26(32)33)16-30-27(34)25-14-20-7-10-22(29)15-24(20)35-25/h7-12,14-15,19H,5-6,13,16-18H2,1-4H3,(H,30,34)
InChIKeyPKMIAORVDAOXGG-UHFFFAOYSA-N
XLogP5.96
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.12
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-1,1-diethylurea
CID 16920179
4-chloro-N-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]benzamide
CID 16918995
N-[[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]propanamide
CID 40805238
4-tert-butyl-N-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]benzamide
CID 16918670
N-[[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-3,5-bis(trifluoromethyl)benzamide
CID 16918866
3-[[(6-chloro-1-benzothiophene-2-carbonyl)amino]methyl]pyrrolidine-1-carboxylic acid
CID 69106564
N-[[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-2-ethylbutanamide
CID 16918798
ethyl N-[[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]carbamate
CID 40896854
2,5-dichloro-N-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]benzamide
CID 16918699
2,4-dichloro-N-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]benzamide
CID 16918546
5-chloro-N-[[1-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]phenyl]-5-oxopyrrolidin-3-yl]methyl]-1,3-benzothiazole-2-carboxamide
CID 18447730
N-[[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-2-ethylsulfanylbenzamide
CID 16918926

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[[1-[4-[1-(diethylamino)-2-methylpropan-2-yl]phenyl]-5-oxopyrrolidin-3-yl]methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 6-chloro-N-[[1-[4-[1-(diethylamino)-2-methylpropan-2-yl]phenyl]-5-oxopyrrolidin-3-yl]methyl]-1-benzothiophene-2-carboxamide (CID 18447764) is 6-chloro-N-[[1-[4-[1-(diethylamino)-2-methylpropan-2-yl]phenyl]-5-oxopyrrolidin-3-yl]methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 6-chloro-N-[[1-[4-[1-(diethylamino)-2-methylpropan-2-yl]phenyl]-5-oxopyrrolidin-3-yl]methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 6-chloro-N-[[1-[4-[1-(diethylamino)-2-methylpropan-2-yl]phenyl]-5-oxopyrrolidin-3-yl]methyl]-1-benzothiophene-2-carboxamide is CCN(CC)CC(C)(C)c1ccc(N2CC(CNC(=O)c3cc4ccc(Cl)cc4s3)CC2=O)cc1.
What is the InChIKey of 6-chloro-N-[[1-[4-[1-(diethylamino)-2-methylpropan-2-yl]phenyl]-5-oxopyrrolidin-3-yl]methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is PKMIAORVDAOXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN3O2S/c1-5-31(6-2)18-28(3,4)21-8-11-23(12-9-21)32-17-19(13-26(32)33)16-30-27(34)25-14-20-7-10-22(29)15-24(20)35-25/h7-12,14-15,19H,5-6,13,16-18H2,1-4H3,(H,30,34).
What are the key properties of 6-chloro-N-[[1-[4-[1-(diethylamino)-2-methylpropan-2-yl]phenyl]-5-oxopyrrolidin-3-yl]methyl]-1-benzothiophene-2-carboxamide?
6-chloro-N-[[1-[4-[1-(diethylamino)-2-methylpropan-2-yl]phenyl]-5-oxopyrrolidin-3-yl]methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 512.12 g/mol, XLogP of 5.96, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[[1-[4-[1-(diethylamino)-2-methylpropan-2-yl]phenyl]-5-oxopyrrolidin-3-yl]methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 18447764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).