N-[(2R)-2-[(1S,7S,8aS)-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]-1-benzofuran-2-sulfonamide

C41H37N3O5S2 — CID 118406721

IUPACN-[(2R)-2-[(1S,7S,8aS)-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]-1-benzofuran-2-sulfonamide
SMILESC=C[C@@H](CNS(=O)(=O)c1cc2ccccc2o1)[C@H]1CCN2C(=O)S[C@@H](c3cc(-c4ccc(Oc5ccccc5)cc4)nc4ccc(C)cc34)[C@@H]2C1
InChIInChI=1S/C41H37N3O5S2/c1-3-27(25-42-51(46,47)39-23-30-9-7-8-12-38(30)49-39)29-19-20-44-37(22-29)40(50-41(44)45)34-24-36(43-35-18-13-26(2)21-33(34)35)28-14-16-32(17-15-28)48-31-10-5-4-6-11-31/h3-18,21,23-24,27,29,37,40,42H,1,19-20,22,25H2,2H3/t27-,29-,37-,40-/m0/s1
InChIKeyNZPPYTHTINCMIX-GTSPLWRTSA-N
MW715.90 g/mol
LogP9.52
Rot. Bonds10

About N-[(2R)-2-[(1S,7S,8aS)-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]-1-benzofuran-2-sulfonamide

N-[(2R)-2-[(1S,7S,8aS)-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]-1-benzofuran-2-sulfonamide (PubChem CID 118406721) has the molecular formula C41H37N3O5S2 and a molecular weight of 715.90 g/mol. Its IUPAC name is N-[(2R)-2-[(1S,7S,8aS)-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]-1-benzofuran-2-sulfonamide.

Molecular Properties

Compound NameN-[(2R)-2-[(1S,7S,8aS)-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]-1-benzofuran-2-sulfonamide
PubChem CID118406721
Molecular FormulaC41H37N3O5S2
Molecular Weight715.90 g/mol
Exact Mass715.22
IUPAC NameN-[(2R)-2-[(1S,7S,8aS)-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]-1-benzofuran-2-sulfonamide
SMILESC=C[C@@H](CNS(=O)(=O)c1cc2ccccc2o1)[C@H]1CCN2C(=O)S[C@@H](c3cc(-c4ccc(Oc5ccccc5)cc4)nc4ccc(C)cc34)[C@@H]2C1
InChIInChI=1S/C41H37N3O5S2/c1-3-27(25-42-51(46,47)39-23-30-9-7-8-12-38(30)49-39)29-19-20-44-37(22-29)40(50-41(44)45)34-24-36(43-35-18-13-26(2)21-33(34)35)28-14-16-32(17-15-28)48-31-10-5-4-6-11-31/h3-18,21,23-24,27,29,37,40,42H,1,19-20,22,25H2,2H3/t27-,29-,37-,40-/m0/s1
InChIKeyNZPPYTHTINCMIX-GTSPLWRTSA-N
XLogP9.52
TPSA101.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.90
LogP ≤ 59.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-[(1S,7S,8aS)-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]-1-benzofuran-2-sulfonamide?
The IUPAC name of N-[(2R)-2-[(1S,7S,8aS)-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]-1-benzofuran-2-sulfonamide (CID 118406721) is N-[(2R)-2-[(1S,7S,8aS)-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]-1-benzofuran-2-sulfonamide.
What is the SMILES notation for N-[(2R)-2-[(1S,7S,8aS)-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]-1-benzofuran-2-sulfonamide?
The canonical SMILES for N-[(2R)-2-[(1S,7S,8aS)-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]-1-benzofuran-2-sulfonamide is C=C[C@@H](CNS(=O)(=O)c1cc2ccccc2o1)[C@H]1CCN2C(=O)S[C@@H](c3cc(-c4ccc(Oc5ccccc5)cc4)nc4ccc(C)cc34)[C@@H]2C1.
What is the InChIKey of N-[(2R)-2-[(1S,7S,8aS)-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]-1-benzofuran-2-sulfonamide?
The InChIKey is NZPPYTHTINCMIX-GTSPLWRTSA-N. The full InChI is InChI=1S/C41H37N3O5S2/c1-3-27(25-42-51(46,47)39-23-30-9-7-8-12-38(30)49-39)29-19-20-44-37(22-29)40(50-41(44)45)34-24-36(43-35-18-13-26(2)21-33(34)35)28-14-16-32(17-15-28)48-31-10-5-4-6-11-31/h3-18,21,23-24,27,29,37,40,42H,1,19-20,22,25H2,2H3/t27-,29-,37-,40-/m0/s1.
What are the key properties of N-[(2R)-2-[(1S,7S,8aS)-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]-1-benzofuran-2-sulfonamide?
N-[(2R)-2-[(1S,7S,8aS)-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]-1-benzofuran-2-sulfonamide has a molecular weight of 715.90 g/mol, XLogP of 9.52, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-[(1S,7S,8aS)-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]-1-benzofuran-2-sulfonamide is sourced from PubChem (CID 118406721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).