CID 142346676

C28H30FN2O7SSi — CID 142346676

IUPAC—
SMILESCn1cc(-c2cc(CS(C)(=O)=O)ccc2C(=O)c2ccc(F)cc2)c([C@H](CC(=O)OC(C)(C)C)N[Si]=O)cc1=O
InChIInChI=1S/C28H30FN2O7SSi/c1-28(2,3)38-26(33)14-24(30-40-37)22-13-25(32)31(4)15-23(22)21-12-17(16-39(5,35)36)6-11-20(21)27(34)18-7-9-19(29)10-8-18/h6-13,15,24,30H,14,16H2,1-5H3/t24-/m0/s1
InChIKeyWVJOKUQMGQRUEN-DEOSSOPVSA-N
MW585.71 g/mol
LogP3.29
Rot. Bonds10

About CID 142346676

CID 142346676 (PubChem CID 142346676) has the molecular formula C28H30FN2O7SSi and a molecular weight of 585.71 g/mol.

Molecular Properties

Compound NameCID 142346676
PubChem CID142346676
Molecular FormulaC28H30FN2O7SSi
Molecular Weight585.71 g/mol
Exact Mass585.15
IUPAC Name—
SMILESCn1cc(-c2cc(CS(C)(=O)=O)ccc2C(=O)c2ccc(F)cc2)c([C@H](CC(=O)OC(C)(C)C)N[Si]=O)cc1=O
InChIInChI=1S/C28H30FN2O7SSi/c1-28(2,3)38-26(33)14-24(30-40-37)22-13-25(32)31(4)15-23(22)21-12-17(16-39(5,35)36)6-11-20(21)27(34)18-7-9-19(29)10-8-18/h6-13,15,24,30H,14,16H2,1-5H3/t24-/m0/s1
InChIKeyWVJOKUQMGQRUEN-DEOSSOPVSA-N
XLogP3.29
TPSA128.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.71
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 3-[5-[2-(4-fluorobenzoyl)-5-(methylsulfanylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]-3-(sulfanylamino)propanoate
CID 134514057
(S)-N-[(1S)-1-[5-[5-(ethylsulfonylmethyl)-4-fluoro-2-(4-fluorobenzoyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide
CID 134514343
tert-butyl N-[[5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]methyl]carbamate
CID 134514383
tert-butyl N-[[5-[4-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]methyl]carbamate
CID 134514504
tert-butyl N-[[5-[2-(4-ethyl-2-fluorobenzoyl)-5-(ethylsulfonylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]methyl]carbamate
CID 134514511
tert-butyl N-[[5-[2-(4-fluorobenzoyl)-5-(methylsulfonylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]methyl]carbamate
CID 134514639
N-[(1S)-1-[5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide
CID 139484609
[3-[4-[(1S)-1-(tert-butylsulfinylamino)ethyl]-1-methyl-6-oxo-3-pyridinyl]-4-(4-fluorobenzoyl)phenyl]methanesulfonamide
CID 139484729
4-[(1S)-1-(tert-butylsulfanylamino)propyl]-5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one
CID 139484730
4-[(1S)-1-(tert-butylsulfanylamino)-3-hydroxypropyl]-5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one
CID 139484736
4-[(1S)-1-(tert-butylsulfanylamino)ethyl]-5-[5-(ethylsulfonylmethyl)-4-fluoro-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one
CID 139484784
1-[3-[4-[(1S)-1-(tert-butylsulfinylamino)ethyl]-1-methyl-6-oxo-3-pyridinyl]-4-(4-fluorobenzoyl)phenyl]ethylsulfonylmethyl N-tert-butylcarbamate
CID 139484905

Frequently Asked Questions

What is the IUPAC name of CID 142346676?
The IUPAC name of CID 142346676 (CID 142346676) is not available.
What is the SMILES notation for CID 142346676?
The canonical SMILES for CID 142346676 is Cn1cc(-c2cc(CS(C)(=O)=O)ccc2C(=O)c2ccc(F)cc2)c([C@H](CC(=O)OC(C)(C)C)N[Si]=O)cc1=O.
What is the InChIKey of CID 142346676?
The InChIKey is WVJOKUQMGQRUEN-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H30FN2O7SSi/c1-28(2,3)38-26(33)14-24(30-40-37)22-13-25(32)31(4)15-23(22)21-12-17(16-39(5,35)36)6-11-20(21)27(34)18-7-9-19(29)10-8-18/h6-13,15,24,30H,14,16H2,1-5H3/t24-/m0/s1.
What are the key properties of CID 142346676?
CID 142346676 has a molecular weight of 585.71 g/mol, XLogP of 3.29, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 142346676 is sourced from PubChem (CID 142346676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).