(3S)-1-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]phenyl]-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide

C25H24ClN3O4S — CID 40977717

IUPAC(3S)-1-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]phenyl]-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)COc1ccc(N2C[C@@H](C(=O)NCc3cccs3)CC2=O)cc1
InChIInChI=1S/C25H24ClN3O4S/c1-16-21(26)5-2-6-22(16)28-23(30)15-33-19-9-7-18(8-10-19)29-14-17(12-24(29)31)25(32)27-13-20-4-3-11-34-20/h2-11,17H,12-15H2,1H3,(H,27,32)(H,28,30)/t17-/m0/s1
InChIKeyHNBOTQBMJRTHIY-KRWDZBQOSA-N
MW498.00 g/mol
LogP4.40
Rot. Bonds8

About (3S)-1-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]phenyl]-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide

(3S)-1-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]phenyl]-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide (PubChem CID 40977717) has the molecular formula C25H24ClN3O4S and a molecular weight of 498.00 g/mol. Its IUPAC name is (3S)-1-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]phenyl]-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]phenyl]-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide
PubChem CID40977717
Molecular FormulaC25H24ClN3O4S
Molecular Weight498.00 g/mol
Exact Mass497.12
IUPAC Name(3S)-1-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]phenyl]-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)COc1ccc(N2C[C@@H](C(=O)NCc3cccs3)CC2=O)cc1
InChIInChI=1S/C25H24ClN3O4S/c1-16-21(26)5-2-6-22(16)28-23(30)15-33-19-9-7-18(8-10-19)29-14-17(12-24(29)31)25(32)27-13-20-4-3-11-34-20/h2-11,17H,12-15H2,1H3,(H,27,32)(H,28,30)/t17-/m0/s1
InChIKeyHNBOTQBMJRTHIY-KRWDZBQOSA-N
XLogP4.40
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.00
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-1-[4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide
CID 40977719
(3S)-1-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]phenyl]-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 124631458
(3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 126160245
(3R)-1-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 1079906
(3S)-N-benzyl-1-[4-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 126156409
(3R)-1-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 126162227
(3R)-1-[4-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]-5-oxo-N-propylpyrrolidine-3-carboxamide
CID 124631144
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 3431558
(3S)-1-[4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 124582044
(3R)-1-[4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 124582043
(3R)-1-(4-hydroxyphenyl)-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide
CID 41468767
(3S)-1-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 124630821

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]phenyl]-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]phenyl]-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide (CID 40977717) is (3S)-1-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]phenyl]-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]phenyl]-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]phenyl]-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide is Cc1c(Cl)cccc1NC(=O)COc1ccc(N2C[C@@H](C(=O)NCc3cccs3)CC2=O)cc1.
What is the InChIKey of (3S)-1-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]phenyl]-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide?
The InChIKey is HNBOTQBMJRTHIY-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H24ClN3O4S/c1-16-21(26)5-2-6-22(16)28-23(30)15-33-19-9-7-18(8-10-19)29-14-17(12-24(29)31)25(32)27-13-20-4-3-11-34-20/h2-11,17H,12-15H2,1H3,(H,27,32)(H,28,30)/t17-/m0/s1.
What are the key properties of (3S)-1-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]phenyl]-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide?
(3S)-1-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]phenyl]-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide has a molecular weight of 498.00 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]phenyl]-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 40977717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).