(2R)-3-benzylsulfanyl-N-[(2-methoxyphenyl)methyl]-2-(3-oxo-1H-isoindol-2-yl)propanamide

C26H26N2O3S — CID 20862803

IUPAC(2R)-3-benzylsulfanyl-N-[(2-methoxyphenyl)methyl]-2-(3-oxo-1H-isoindol-2-yl)propanamide
SMILESCOc1ccccc1CNC(=O)[C@H](CSCc1ccccc1)N1Cc2ccccc2C1=O
InChIInChI=1S/C26H26N2O3S/c1-31-24-14-8-6-11-20(24)15-27-25(29)23(18-32-17-19-9-3-2-4-10-19)28-16-21-12-5-7-13-22(21)26(28)30/h2-14,23H,15-18H2,1H3,(H,27,29)/t23-/m0/s1
InChIKeyUZTOICKYEKDJOP-QHCPKHFHSA-N
MW446.57 g/mol
LogP4.27
Rot. Bonds9

About (2R)-3-benzylsulfanyl-N-[(2-methoxyphenyl)methyl]-2-(3-oxo-1H-isoindol-2-yl)propanamide

(2R)-3-benzylsulfanyl-N-[(2-methoxyphenyl)methyl]-2-(3-oxo-1H-isoindol-2-yl)propanamide (PubChem CID 20862803) has the molecular formula C26H26N2O3S and a molecular weight of 446.57 g/mol. Its IUPAC name is (2R)-3-benzylsulfanyl-N-[(2-methoxyphenyl)methyl]-2-(3-oxo-1H-isoindol-2-yl)propanamide.

Molecular Properties

Compound Name(2R)-3-benzylsulfanyl-N-[(2-methoxyphenyl)methyl]-2-(3-oxo-1H-isoindol-2-yl)propanamide
PubChem CID20862803
Molecular FormulaC26H26N2O3S
Molecular Weight446.57 g/mol
Exact Mass446.17
IUPAC Name(2R)-3-benzylsulfanyl-N-[(2-methoxyphenyl)methyl]-2-(3-oxo-1H-isoindol-2-yl)propanamide
SMILESCOc1ccccc1CNC(=O)[C@H](CSCc1ccccc1)N1Cc2ccccc2C1=O
InChIInChI=1S/C26H26N2O3S/c1-31-24-14-8-6-11-20(24)15-27-25(29)23(18-32-17-19-9-3-2-4-10-19)28-16-21-12-5-7-13-22(21)26(28)30/h2-14,23H,15-18H2,1H3,(H,27,29)/t23-/m0/s1
InChIKeyUZTOICKYEKDJOP-QHCPKHFHSA-N
XLogP4.27
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-3-benzylsulfanyl-N-butyl-2-(3-oxo-1H-isoindol-2-yl)propanamide
CID 15945499
(2S)-N-[2-(2,5-dimethoxyphenyl)ethyl]-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide
CID 92688621
3-(4-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 46277908
(3S)-N-[(2-methoxyphenyl)methyl]-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide
CID 92691226
N-(2-methylpropyl)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide
CID 71947985
(2R)-2-(3-oxo-1H-isoindol-2-yl)-3-phenyl-N-(3,4,5-trimethoxyphenyl)propanamide
CID 92688547
N-(furan-2-ylmethyl)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide
CID 71947979
(2R)-N-[(2-chlorophenyl)methyl]-2-(3-oxo-1H-isoindol-2-yl)pentanamide
CID 92688946
(2S)-N-(2,4-dimethoxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide
CID 20862776
(2R)-N-[(3-methoxyphenyl)methyl]-2-(3-oxo-1H-isoindol-2-yl)propanamide
CID 92688907
N-[2-(diethylamino)ethyl]-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide
CID 20905607
(2R)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide
CID 92688600

Frequently Asked Questions

What is the IUPAC name of (2R)-3-benzylsulfanyl-N-[(2-methoxyphenyl)methyl]-2-(3-oxo-1H-isoindol-2-yl)propanamide?
The IUPAC name of (2R)-3-benzylsulfanyl-N-[(2-methoxyphenyl)methyl]-2-(3-oxo-1H-isoindol-2-yl)propanamide (CID 20862803) is (2R)-3-benzylsulfanyl-N-[(2-methoxyphenyl)methyl]-2-(3-oxo-1H-isoindol-2-yl)propanamide.
What is the SMILES notation for (2R)-3-benzylsulfanyl-N-[(2-methoxyphenyl)methyl]-2-(3-oxo-1H-isoindol-2-yl)propanamide?
The canonical SMILES for (2R)-3-benzylsulfanyl-N-[(2-methoxyphenyl)methyl]-2-(3-oxo-1H-isoindol-2-yl)propanamide is COc1ccccc1CNC(=O)[C@H](CSCc1ccccc1)N1Cc2ccccc2C1=O.
What is the InChIKey of (2R)-3-benzylsulfanyl-N-[(2-methoxyphenyl)methyl]-2-(3-oxo-1H-isoindol-2-yl)propanamide?
The InChIKey is UZTOICKYEKDJOP-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H26N2O3S/c1-31-24-14-8-6-11-20(24)15-27-25(29)23(18-32-17-19-9-3-2-4-10-19)28-16-21-12-5-7-13-22(21)26(28)30/h2-14,23H,15-18H2,1H3,(H,27,29)/t23-/m0/s1.
What are the key properties of (2R)-3-benzylsulfanyl-N-[(2-methoxyphenyl)methyl]-2-(3-oxo-1H-isoindol-2-yl)propanamide?
(2R)-3-benzylsulfanyl-N-[(2-methoxyphenyl)methyl]-2-(3-oxo-1H-isoindol-2-yl)propanamide has a molecular weight of 446.57 g/mol, XLogP of 4.27, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-benzylsulfanyl-N-[(2-methoxyphenyl)methyl]-2-(3-oxo-1H-isoindol-2-yl)propanamide is sourced from PubChem (CID 20862803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).