N-formyl-3-(5-methoxy-3-oxo-1H-isoindol-2-yl)-2-(methylamino)-2-(4-methylsulfinylphenyl)propanamide

C21H23N3O5S — CID 143512862

IUPACN-formyl-3-(5-methoxy-3-oxo-1H-isoindol-2-yl)-2-(methylamino)-2-(4-methylsulfinylphenyl)propanamide
SMILESCNC(CN1Cc2ccc(OC)cc2C1=O)(C(=O)NC=O)c1ccc(S(C)=O)cc1
InChIInChI=1S/C21H23N3O5S/c1-22-21(20(27)23-13-25,15-5-8-17(9-6-15)30(3)28)12-24-11-14-4-7-16(29-2)10-18(14)19(24)26/h4-10,13,22H,11-12H2,1-3H3,(H,23,25,27)
InChIKeyYUGLPXXDNXTXRP-UHFFFAOYSA-N
MW429.50 g/mol
LogP0.78
Rot. Bonds8

About N-formyl-3-(5-methoxy-3-oxo-1H-isoindol-2-yl)-2-(methylamino)-2-(4-methylsulfinylphenyl)propanamide

N-formyl-3-(5-methoxy-3-oxo-1H-isoindol-2-yl)-2-(methylamino)-2-(4-methylsulfinylphenyl)propanamide (PubChem CID 143512862) has the molecular formula C21H23N3O5S and a molecular weight of 429.50 g/mol. Its IUPAC name is N-formyl-3-(5-methoxy-3-oxo-1H-isoindol-2-yl)-2-(methylamino)-2-(4-methylsulfinylphenyl)propanamide.

Molecular Properties

Compound NameN-formyl-3-(5-methoxy-3-oxo-1H-isoindol-2-yl)-2-(methylamino)-2-(4-methylsulfinylphenyl)propanamide
PubChem CID143512862
Molecular FormulaC21H23N3O5S
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC NameN-formyl-3-(5-methoxy-3-oxo-1H-isoindol-2-yl)-2-(methylamino)-2-(4-methylsulfinylphenyl)propanamide
SMILESCNC(CN1Cc2ccc(OC)cc2C1=O)(C(=O)NC=O)c1ccc(S(C)=O)cc1
InChIInChI=1S/C21H23N3O5S/c1-22-21(20(27)23-13-25,15-5-8-17(9-6-15)30(3)28)12-24-11-14-4-7-16(29-2)10-18(14)19(24)26/h4-10,13,22H,11-12H2,1-3H3,(H,23,25,27)
InChIKeyYUGLPXXDNXTXRP-UHFFFAOYSA-N
XLogP0.78
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[3-(4-ethylpiperazin-1-yl)-1H-indazol-6-yl]-N-formyl-3-(7-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)-2-(methylamino)propanamide
CID 143990616
(2S)-2-formamido-3-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-methyl-2-pyrazin-2-ylpropanamide
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methyl (2S)-3-(5-methoxy-3-oxo-1H-isoindol-2-yl)-2-(methylamino)-2-(2H-triazol-4-yl)propanoate
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N-formyl-3-(5-methoxy-3-oxo-1H-isoindol-2-yl)-2-methyl-2-(6-pyridin-3-yl-3-pyridinyl)propanamide
CID 118927879
1-[(2R)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-2-(1-methylpyrazol-4-yl)-3-oxopropan-2-yl]-3-methylurea
CID 89344272
2-(iodomethyl)-6-methoxy-3H-isoindol-1-one
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2-(hydroxymethyl)-6-methoxy-3H-isoindol-1-one
CID 70313346
N-[[(1S)-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1-(1H-pyrazol-5-yl)ethyl]carbamoyl]formamide
CID 89205741
3-[(2R)-2-(carbamoylamino)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-3-oxopropan-2-yl]-4-methylbenzamide
CID 89070279
methyl 6-[(E,3S)-2-cyclopropyl-4-formamido-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-methyl-4-oxobut-1-enyl]-5-methylpyridine-3-carboxylate
CID 143989262
N-[[(2R)-4-(3,5-difluorophenyl)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)butan-2-yl]carbamoyl]formamide
CID 88973971
N-[[(1R)-1-(3-chloro-4-hydroxyphenyl)-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)ethyl]carbamoyl]formamide
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Frequently Asked Questions

What is the IUPAC name of N-formyl-3-(5-methoxy-3-oxo-1H-isoindol-2-yl)-2-(methylamino)-2-(4-methylsulfinylphenyl)propanamide?
The IUPAC name of N-formyl-3-(5-methoxy-3-oxo-1H-isoindol-2-yl)-2-(methylamino)-2-(4-methylsulfinylphenyl)propanamide (CID 143512862) is N-formyl-3-(5-methoxy-3-oxo-1H-isoindol-2-yl)-2-(methylamino)-2-(4-methylsulfinylphenyl)propanamide.
What is the SMILES notation for N-formyl-3-(5-methoxy-3-oxo-1H-isoindol-2-yl)-2-(methylamino)-2-(4-methylsulfinylphenyl)propanamide?
The canonical SMILES for N-formyl-3-(5-methoxy-3-oxo-1H-isoindol-2-yl)-2-(methylamino)-2-(4-methylsulfinylphenyl)propanamide is CNC(CN1Cc2ccc(OC)cc2C1=O)(C(=O)NC=O)c1ccc(S(C)=O)cc1.
What is the InChIKey of N-formyl-3-(5-methoxy-3-oxo-1H-isoindol-2-yl)-2-(methylamino)-2-(4-methylsulfinylphenyl)propanamide?
The InChIKey is YUGLPXXDNXTXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S/c1-22-21(20(27)23-13-25,15-5-8-17(9-6-15)30(3)28)12-24-11-14-4-7-16(29-2)10-18(14)19(24)26/h4-10,13,22H,11-12H2,1-3H3,(H,23,25,27).
What are the key properties of N-formyl-3-(5-methoxy-3-oxo-1H-isoindol-2-yl)-2-(methylamino)-2-(4-methylsulfinylphenyl)propanamide?
N-formyl-3-(5-methoxy-3-oxo-1H-isoindol-2-yl)-2-(methylamino)-2-(4-methylsulfinylphenyl)propanamide has a molecular weight of 429.50 g/mol, XLogP of 0.78, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-formyl-3-(5-methoxy-3-oxo-1H-isoindol-2-yl)-2-(methylamino)-2-(4-methylsulfinylphenyl)propanamide is sourced from PubChem (CID 143512862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).