[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 5-[cyclopropylidenemethylsulfonyl(2-morpholin-4-ylethyl)amino]thiophene-2-carboxylate

C33H35Cl2F2N3O8S2 — CID 162545487

IUPAC[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 5-[cyclopropylidenemethylsulfonyl(2-morpholin-4-ylethyl)amino]thiophene-2-carboxylate
SMILESO=C(O[C@@H](Cc1c(Cl)c[n+]([O-])cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1)c1ccc(N(CCN2CCOCC2)S(=O)(=O)C=C2CC2)s1
InChIInChI=1S/C33H35Cl2F2N3O8S2/c34-25-17-39(42)18-26(35)24(25)16-28(23-5-6-27(48-33(36)37)29(15-23)46-19-21-1-2-21)47-32(41)30-7-8-31(49-30)40(50(43,44)20-22-3-4-22)10-9-38-11-13-45-14-12-38/h5-8,15,17-18,20-21,28,33H,1-4,9-14,16,19H2/t28-/m0/s1
InChIKeyOLZUKPCBVUBJCM-NDEPHWFRSA-N
MW774.69 g/mol
LogP6.37
Rot. Bonds16

About [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 5-[cyclopropylidenemethylsulfonyl(2-morpholin-4-ylethyl)amino]thiophene-2-carboxylate

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 5-[cyclopropylidenemethylsulfonyl(2-morpholin-4-ylethyl)amino]thiophene-2-carboxylate (PubChem CID 162545487) has the molecular formula C33H35Cl2F2N3O8S2 and a molecular weight of 774.69 g/mol. Its IUPAC name is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 5-[cyclopropylidenemethylsulfonyl(2-morpholin-4-ylethyl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Name[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 5-[cyclopropylidenemethylsulfonyl(2-morpholin-4-ylethyl)amino]thiophene-2-carboxylate
PubChem CID162545487
Molecular FormulaC33H35Cl2F2N3O8S2
Molecular Weight774.69 g/mol
Exact Mass773.12
IUPAC Name[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 5-[cyclopropylidenemethylsulfonyl(2-morpholin-4-ylethyl)amino]thiophene-2-carboxylate
SMILESO=C(O[C@@H](Cc1c(Cl)c[n+]([O-])cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1)c1ccc(N(CCN2CCOCC2)S(=O)(=O)C=C2CC2)s1
InChIInChI=1S/C33H35Cl2F2N3O8S2/c34-25-17-39(42)18-26(35)24(25)16-28(23-5-6-27(48-33(36)37)29(15-23)46-19-21-1-2-21)47-32(41)30-7-8-31(49-30)40(50(43,44)20-22-3-4-22)10-9-38-11-13-45-14-12-38/h5-8,15,17-18,20-21,28,33H,1-4,9-14,16,19H2/t28-/m0/s1
InChIKeyOLZUKPCBVUBJCM-NDEPHWFRSA-N
XLogP6.37
TPSA121.55 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.69
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[methyl(2-morpholin-4-ylethyl)sulfamoyl]thiophene-2-carboxylate
CID 72706697
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-4-phenylmethoxybenzoate
CID 86720349
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[5-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-2-oxo-3H-indol-1-yl]acetate
CID 86681746
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 3-(cyclopropylmethoxy)-4-[methylsulfonyl(2-morpholin-4-ylethyl)amino]benzoate
CID 140642665
4-[3-[4-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]carbonyl-2-(2-hydroxyethoxy)-N-sulfinatoanilino]propyl]morpholine
CID 90187334
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 5-[cyclopropylsulfonyl(2-morpholin-4-ylethyl)amino]-2-hydroxybenzoate
CID 140642643
[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 3-(cyclopropylmethoxy)-4-[methylsulfonyl(2-morpholin-4-ylethyl)amino]benzoate;hydrochloride
CID 86720344
[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 1-methylimidazole-4-carboxylate
CID 118519529
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(2-hydroxyethoxy)-4-[methylsulfonyl(2-morpholin-4-ylethyl)amino]benzoate
CID 90186922
[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[5-[[methylsulfonyl(2-morpholin-4-ylethyl)amino]methyl]-1,3-dioxoisoindol-2-yl]acetate
CID 86681758
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-hydroxy-4-[methylsulfonyl(2-morpholin-4-ylethyl)amino]benzoate
CID 144638790
[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(2,6-dichloro-4-ethylphenyl)ethyl] 5-formylthiophene-2-carboxylate
CID 123708731

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 5-[cyclopropylidenemethylsulfonyl(2-morpholin-4-ylethyl)amino]thiophene-2-carboxylate?
The IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 5-[cyclopropylidenemethylsulfonyl(2-morpholin-4-ylethyl)amino]thiophene-2-carboxylate (CID 162545487) is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 5-[cyclopropylidenemethylsulfonyl(2-morpholin-4-ylethyl)amino]thiophene-2-carboxylate.
What is the SMILES notation for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 5-[cyclopropylidenemethylsulfonyl(2-morpholin-4-ylethyl)amino]thiophene-2-carboxylate?
The canonical SMILES for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 5-[cyclopropylidenemethylsulfonyl(2-morpholin-4-ylethyl)amino]thiophene-2-carboxylate is O=C(O[C@@H](Cc1c(Cl)c[n+]([O-])cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1)c1ccc(N(CCN2CCOCC2)S(=O)(=O)C=C2CC2)s1.
What is the InChIKey of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 5-[cyclopropylidenemethylsulfonyl(2-morpholin-4-ylethyl)amino]thiophene-2-carboxylate?
The InChIKey is OLZUKPCBVUBJCM-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H35Cl2F2N3O8S2/c34-25-17-39(42)18-26(35)24(25)16-28(23-5-6-27(48-33(36)37)29(15-23)46-19-21-1-2-21)47-32(41)30-7-8-31(49-30)40(50(43,44)20-22-3-4-22)10-9-38-11-13-45-14-12-38/h5-8,15,17-18,20-21,28,33H,1-4,9-14,16,19H2/t28-/m0/s1.
What are the key properties of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 5-[cyclopropylidenemethylsulfonyl(2-morpholin-4-ylethyl)amino]thiophene-2-carboxylate?
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 5-[cyclopropylidenemethylsulfonyl(2-morpholin-4-ylethyl)amino]thiophene-2-carboxylate has a molecular weight of 774.69 g/mol, XLogP of 6.37, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 5-[cyclopropylidenemethylsulfonyl(2-morpholin-4-ylethyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 162545487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).