N-[(2S)-3-[4-[3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-2-oxo-1-pyridinyl]-3-chloroanilino]-2-hydroxypropyl]-5-chlorothiophene-2-carboxamide

C37H39Cl2N3O5SSi — CID 68772092

IUPACN-[(2S)-3-[4-[3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-2-oxo-1-pyridinyl]-3-chloroanilino]-2-hydroxypropyl]-5-chlorothiophene-2-carboxamide
SMILESCC(C)(C)[Si](OCCOc1cccn(-c2ccc(NC[C@H](O)CNC(=O)c3ccc(Cl)s3)cc2Cl)c1=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H39Cl2N3O5SSi/c1-37(2,3)49(28-11-6-4-7-12-28,29-13-8-5-9-14-29)47-22-21-46-32-15-10-20-42(36(32)45)31-17-16-26(23-30(31)38)40-24-27(43)25-41-35(44)33-18-19-34(39)48-33/h4-20,23,27,40,43H,21-22,24-25H2,1-3H3,(H,41,44)/t27-/m0/s1
InChIKeyWBHMJWBTAIEUDE-MHZLTWQESA-N
MW736.79 g/mol
LogP6.36
Rot. Bonds14

About N-[(2S)-3-[4-[3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-2-oxo-1-pyridinyl]-3-chloroanilino]-2-hydroxypropyl]-5-chlorothiophene-2-carboxamide

N-[(2S)-3-[4-[3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-2-oxo-1-pyridinyl]-3-chloroanilino]-2-hydroxypropyl]-5-chlorothiophene-2-carboxamide (PubChem CID 68772092) has the molecular formula C37H39Cl2N3O5SSi and a molecular weight of 736.79 g/mol. Its IUPAC name is N-[(2S)-3-[4-[3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-2-oxo-1-pyridinyl]-3-chloroanilino]-2-hydroxypropyl]-5-chlorothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-[4-[3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-2-oxo-1-pyridinyl]-3-chloroanilino]-2-hydroxypropyl]-5-chlorothiophene-2-carboxamide
PubChem CID68772092
Molecular FormulaC37H39Cl2N3O5SSi
Molecular Weight736.79 g/mol
Exact Mass735.18
IUPAC NameN-[(2S)-3-[4-[3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-2-oxo-1-pyridinyl]-3-chloroanilino]-2-hydroxypropyl]-5-chlorothiophene-2-carboxamide
SMILESCC(C)(C)[Si](OCCOc1cccn(-c2ccc(NC[C@H](O)CNC(=O)c3ccc(Cl)s3)cc2Cl)c1=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H39Cl2N3O5SSi/c1-37(2,3)49(28-11-6-4-7-12-28,29-13-8-5-9-14-29)47-22-21-46-32-15-10-20-42(36(32)45)31-17-16-26(23-30(31)38)40-24-27(43)25-41-35(44)33-18-19-34(39)48-33/h4-20,23,27,40,43H,21-22,24-25H2,1-3H3,(H,41,44)/t27-/m0/s1
InChIKeyWBHMJWBTAIEUDE-MHZLTWQESA-N
XLogP6.36
TPSA101.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.79
LogP ≤ 56.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]anilino]-2-hydroxypropyl]-5-chlorothiophene-2-carboxamide
CID 68659043
N-[3-[4-[3-[tert-butyl(dimethyl)silyl]oxypropylamino]anilino]-2-hydroxypropyl]-5-chlorothiophene-2-carboxamide
CID 72539287
5-chloro-N-[(2R)-2-hydroxy-3-[4-(2-hydroxyethylamino)anilino]propyl]thiophene-2-carboxamide
CID 90168959
5-chloro-N-[3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-2-hydroxypropyl]thiophene-2-carboxamide
CID 21070710
N-[[(5S)-3-[4-[3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-oxo-1,3-diazinan-1-yl]-3-methylphenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-5-chlorothiophene-2-carboxamide
CID 59586698
5-chloro-N-[[(5S)-3-[4-(3-ethoxy-2-oxo-1-pyridinyl)-3-methylphenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 25167065
N-[3-(benzylamino)-2-hydroxypropyl]-5-chlorothiophene-2-carboxamide
CID 21070790
5-chloro-N-[(2R)-2-hydroxy-3-[4-(2-oxoimidazolidin-1-yl)anilino]propyl]thiophene-2-carboxamide
CID 58834683
tert-butyl-[2-[[1-[2-chloro-4-[(5S)-5-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-oxo-3-pyridinyl]-hydroxymethyl]phenyl]-phenylsulfanium
CID 147448543
5-chloro-N-(2-hydroxypentyl)thiophene-2-carboxamide
CID 115700935
5-chloro-N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]thiophene-2-carboxamide
CID 42910726
5-chloro-N-[[1-[4-(2-oxo-1-pyridinyl)-2-(2-pyrrol-1-ylethoxy)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide
CID 59849097

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-[4-[3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-2-oxo-1-pyridinyl]-3-chloroanilino]-2-hydroxypropyl]-5-chlorothiophene-2-carboxamide?
The IUPAC name of N-[(2S)-3-[4-[3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-2-oxo-1-pyridinyl]-3-chloroanilino]-2-hydroxypropyl]-5-chlorothiophene-2-carboxamide (CID 68772092) is N-[(2S)-3-[4-[3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-2-oxo-1-pyridinyl]-3-chloroanilino]-2-hydroxypropyl]-5-chlorothiophene-2-carboxamide.
What is the SMILES notation for N-[(2S)-3-[4-[3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-2-oxo-1-pyridinyl]-3-chloroanilino]-2-hydroxypropyl]-5-chlorothiophene-2-carboxamide?
The canonical SMILES for N-[(2S)-3-[4-[3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-2-oxo-1-pyridinyl]-3-chloroanilino]-2-hydroxypropyl]-5-chlorothiophene-2-carboxamide is CC(C)(C)[Si](OCCOc1cccn(-c2ccc(NC[C@H](O)CNC(=O)c3ccc(Cl)s3)cc2Cl)c1=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of N-[(2S)-3-[4-[3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-2-oxo-1-pyridinyl]-3-chloroanilino]-2-hydroxypropyl]-5-chlorothiophene-2-carboxamide?
The InChIKey is WBHMJWBTAIEUDE-MHZLTWQESA-N. The full InChI is InChI=1S/C37H39Cl2N3O5SSi/c1-37(2,3)49(28-11-6-4-7-12-28,29-13-8-5-9-14-29)47-22-21-46-32-15-10-20-42(36(32)45)31-17-16-26(23-30(31)38)40-24-27(43)25-41-35(44)33-18-19-34(39)48-33/h4-20,23,27,40,43H,21-22,24-25H2,1-3H3,(H,41,44)/t27-/m0/s1.
What are the key properties of N-[(2S)-3-[4-[3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-2-oxo-1-pyridinyl]-3-chloroanilino]-2-hydroxypropyl]-5-chlorothiophene-2-carboxamide?
N-[(2S)-3-[4-[3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-2-oxo-1-pyridinyl]-3-chloroanilino]-2-hydroxypropyl]-5-chlorothiophene-2-carboxamide has a molecular weight of 736.79 g/mol, XLogP of 6.36, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-[4-[3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-2-oxo-1-pyridinyl]-3-chloroanilino]-2-hydroxypropyl]-5-chlorothiophene-2-carboxamide is sourced from PubChem (CID 68772092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).