[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-methoxy-5-(3-morpholin-4-ylpropylsulfonylamino)thiophene-2-carboxylate

C31H35Cl2F2N3O8S2 — CID 121452256

IUPAC[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-methoxy-5-(3-morpholin-4-ylpropylsulfonylamino)thiophene-2-carboxylate
SMILESCOc1cc(C(=O)O[C@@H](Cc2c(Cl)cncc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)sc1NS(=O)(=O)CCCN1CCOCC1
InChIInChI=1S/C31H35Cl2F2N3O8S2/c1-42-27-15-28(47-29(27)37-48(40,41)12-2-7-38-8-10-43-11-9-38)30(39)45-25(14-21-22(32)16-36-17-23(21)33)20-5-6-24(46-31(34)35)26(13-20)44-18-19-3-4-19/h5-6,13,15-17,19,25,31,37H,2-4,7-12,14,18H2,1H3/t25-/m0/s1
InChIKeyCQCCNTLVKGIZQQ-VWLOTQADSA-N
MW750.67 g/mol
LogP6.45
Rot. Bonds17

About [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-methoxy-5-(3-morpholin-4-ylpropylsulfonylamino)thiophene-2-carboxylate

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-methoxy-5-(3-morpholin-4-ylpropylsulfonylamino)thiophene-2-carboxylate (PubChem CID 121452256) has the molecular formula C31H35Cl2F2N3O8S2 and a molecular weight of 750.67 g/mol. Its IUPAC name is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-methoxy-5-(3-morpholin-4-ylpropylsulfonylamino)thiophene-2-carboxylate.

Molecular Properties

Compound Name[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-methoxy-5-(3-morpholin-4-ylpropylsulfonylamino)thiophene-2-carboxylate
PubChem CID121452256
Molecular FormulaC31H35Cl2F2N3O8S2
Molecular Weight750.67 g/mol
Exact Mass749.12
IUPAC Name[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-methoxy-5-(3-morpholin-4-ylpropylsulfonylamino)thiophene-2-carboxylate
SMILESCOc1cc(C(=O)O[C@@H](Cc2c(Cl)cncc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)sc1NS(=O)(=O)CCCN1CCOCC1
InChIInChI=1S/C31H35Cl2F2N3O8S2/c1-42-27-15-28(47-29(27)37-48(40,41)12-2-7-38-8-10-43-11-9-38)30(39)45-25(14-21-22(32)16-36-17-23(21)33)20-5-6-24(46-31(34)35)26(13-20)44-18-19-3-4-19/h5-6,13,15-17,19,25,31,37H,2-4,7-12,14,18H2,1H3/t25-/m0/s1
InChIKeyCQCCNTLVKGIZQQ-VWLOTQADSA-N
XLogP6.45
TPSA125.52 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500750.67
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-methoxy-3-(2-morpholin-4-ylethylsulfonylmethyl)benzoate
CID 159221236
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[4-(3-morpholin-4-ylpropylsulfonylamino)phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate
CID 122444424
[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[hydroxy(methyl)amino]oxy-4-(2-morpholin-4-ylethoxy)benzoate
CID 144638719
[(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-4-pyridinyl)ethyl] 3-[[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]methyl]-4-(2-morpholin-4-ylethoxy)benzoate
CID 175012367
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-methoxy-3-[methylsulfonyl(2-pyrrolidin-1-ylethyl)amino]benzoate
CID 90194481
[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(ethenylsulfonylamino)-4-methoxybenzoate
CID 175014809
[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[ethylsulfonyl-(4-methylpiperazin-1-yl)amino]-4-methoxybenzoate
CID 90187407
[(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
[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] propanoate
CID 71174216
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 5-(pyridin-3-ylmethylamino)thiophene-2-carboxylate
CID 121461946
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-3-[2-(oxan-2-yloxy)ethoxy]benzoate
CID 90187295

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-methoxy-5-(3-morpholin-4-ylpropylsulfonylamino)thiophene-2-carboxylate?
The IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-methoxy-5-(3-morpholin-4-ylpropylsulfonylamino)thiophene-2-carboxylate (CID 121452256) is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-methoxy-5-(3-morpholin-4-ylpropylsulfonylamino)thiophene-2-carboxylate.
What is the SMILES notation for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-methoxy-5-(3-morpholin-4-ylpropylsulfonylamino)thiophene-2-carboxylate?
The canonical SMILES for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-methoxy-5-(3-morpholin-4-ylpropylsulfonylamino)thiophene-2-carboxylate is COc1cc(C(=O)O[C@@H](Cc2c(Cl)cncc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)sc1NS(=O)(=O)CCCN1CCOCC1.
What is the InChIKey of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-methoxy-5-(3-morpholin-4-ylpropylsulfonylamino)thiophene-2-carboxylate?
The InChIKey is CQCCNTLVKGIZQQ-VWLOTQADSA-N. The full InChI is InChI=1S/C31H35Cl2F2N3O8S2/c1-42-27-15-28(47-29(27)37-48(40,41)12-2-7-38-8-10-43-11-9-38)30(39)45-25(14-21-22(32)16-36-17-23(21)33)20-5-6-24(46-31(34)35)26(13-20)44-18-19-3-4-19/h5-6,13,15-17,19,25,31,37H,2-4,7-12,14,18H2,1H3/t25-/m0/s1.
What are the key properties of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-methoxy-5-(3-morpholin-4-ylpropylsulfonylamino)thiophene-2-carboxylate?
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-methoxy-5-(3-morpholin-4-ylpropylsulfonylamino)thiophene-2-carboxylate has a molecular weight of 750.67 g/mol, XLogP of 6.45, 17 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-methoxy-5-(3-morpholin-4-ylpropylsulfonylamino)thiophene-2-carboxylate is sourced from PubChem (CID 121452256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).