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]naphthalene-1-sulfonamide

C43H39N3O4S2 — CID 118406720

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]naphthalene-1-sulfonamide
SMILESC=C[C@@H](CNS(=O)(=O)c1cccc2ccccc12)[C@H]1CCN2C(=O)S[C@@H](c3cc(-c4ccc(Oc5ccccc5)cc4)nc4ccc(C)cc34)[C@@H]2C1
InChIInChI=1S/C43H39N3O4S2/c1-3-29(27-44-52(48,49)41-15-9-11-30-10-7-8-14-35(30)41)32-22-23-46-40(25-32)42(51-43(46)47)37-26-39(45-38-21-16-28(2)24-36(37)38)31-17-19-34(20-18-31)50-33-12-5-4-6-13-33/h3-21,24,26,29,32,40,42,44H,1,22-23,25,27H2,2H3/t29-,32-,40-,42-/m0/s1
InChIKeyYIJLRZBLORVTHK-XKVPICLXSA-N
MW725.94 g/mol
LogP9.92
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]naphthalene-1-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]naphthalene-1-sulfonamide (PubChem CID 118406720) has the molecular formula C43H39N3O4S2 and a molecular weight of 725.94 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]naphthalene-1-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]naphthalene-1-sulfonamide
PubChem CID118406720
Molecular FormulaC43H39N3O4S2
Molecular Weight725.94 g/mol
Exact Mass725.24
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]naphthalene-1-sulfonamide
SMILESC=C[C@@H](CNS(=O)(=O)c1cccc2ccccc12)[C@H]1CCN2C(=O)S[C@@H](c3cc(-c4ccc(Oc5ccccc5)cc4)nc4ccc(C)cc34)[C@@H]2C1
InChIInChI=1S/C43H39N3O4S2/c1-3-29(27-44-52(48,49)41-15-9-11-30-10-7-8-14-35(30)41)32-22-23-46-40(25-32)42(51-43(46)47)37-26-39(45-38-21-16-28(2)24-36(37)38)31-17-19-34(20-18-31)50-33-12-5-4-6-13-33/h3-21,24,26,29,32,40,42,44H,1,22-23,25,27H2,2H3/t29-,32-,40-,42-/m0/s1
InChIKeyYIJLRZBLORVTHK-XKVPICLXSA-N
XLogP9.92
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.94
LogP ≤ 59.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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]naphthalene-1-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]naphthalene-1-sulfonamide (CID 118406720) 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]naphthalene-1-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]naphthalene-1-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]naphthalene-1-sulfonamide is C=C[C@@H](CNS(=O)(=O)c1cccc2ccccc12)[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]naphthalene-1-sulfonamide?
The InChIKey is YIJLRZBLORVTHK-XKVPICLXSA-N. The full InChI is InChI=1S/C43H39N3O4S2/c1-3-29(27-44-52(48,49)41-15-9-11-30-10-7-8-14-35(30)41)32-22-23-46-40(25-32)42(51-43(46)47)37-26-39(45-38-21-16-28(2)24-36(37)38)31-17-19-34(20-18-31)50-33-12-5-4-6-13-33/h3-21,24,26,29,32,40,42,44H,1,22-23,25,27H2,2H3/t29-,32-,40-,42-/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]naphthalene-1-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]naphthalene-1-sulfonamide has a molecular weight of 725.94 g/mol, XLogP of 9.92, 10 rotatable bonds, 1 hydrogen bond donors, and 6 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]naphthalene-1-sulfonamide is sourced from PubChem (CID 118406720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).