N-[(2R)-2-[(1S,7S,8aS)-1-(6-methylquinolin-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

C29H29N3O4S2 — CID 118406719

IUPACN-[(2R)-2-[(1S,7S,8aS)-1-(6-methylquinolin-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](c3ccnc4ccc(C)cc34)[C@@H]2C1
InChIInChI=1S/C29H29N3O4S2/c1-3-19(17-31-38(34,35)27-16-21-6-4-5-7-26(21)36-27)20-11-13-32-25(15-20)28(37-29(32)33)22-10-12-30-24-9-8-18(2)14-23(22)24/h3-10,12,14,16,19-20,25,28,31H,1,11,13,15,17H2,2H3/t19-,20-,25-,28-/m0/s1
InChIKeyKHEMAUIIVHCVNJ-MWGKENGTSA-N
MW547.70 g/mol
LogP6.06
Rot. Bonds7

About N-[(2R)-2-[(1S,7S,8aS)-1-(6-methylquinolin-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-methylquinolin-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 118406719) has the molecular formula C29H29N3O4S2 and a molecular weight of 547.70 g/mol. Its IUPAC name is N-[(2R)-2-[(1S,7S,8aS)-1-(6-methylquinolin-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-methylquinolin-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 CID118406719
Molecular FormulaC29H29N3O4S2
Molecular Weight547.70 g/mol
Exact Mass547.16
IUPAC NameN-[(2R)-2-[(1S,7S,8aS)-1-(6-methylquinolin-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](c3ccnc4ccc(C)cc34)[C@@H]2C1
InChIInChI=1S/C29H29N3O4S2/c1-3-19(17-31-38(34,35)27-16-21-6-4-5-7-26(21)36-27)20-11-13-32-25(15-20)28(37-29(32)33)22-10-12-30-24-9-8-18(2)14-23(22)24/h3-10,12,14,16,19-20,25,28,31H,1,11,13,15,17H2,2H3/t19-,20-,25-,28-/m0/s1
InChIKeyKHEMAUIIVHCVNJ-MWGKENGTSA-N
XLogP6.06
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.70
LogP ≤ 56.06
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-methylquinolin-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-methylquinolin-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 118406719) is N-[(2R)-2-[(1S,7S,8aS)-1-(6-methylquinolin-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-methylquinolin-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-methylquinolin-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](c3ccnc4ccc(C)cc34)[C@@H]2C1.
What is the InChIKey of N-[(2R)-2-[(1S,7S,8aS)-1-(6-methylquinolin-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 KHEMAUIIVHCVNJ-MWGKENGTSA-N. The full InChI is InChI=1S/C29H29N3O4S2/c1-3-19(17-31-38(34,35)27-16-21-6-4-5-7-26(21)36-27)20-11-13-32-25(15-20)28(37-29(32)33)22-10-12-30-24-9-8-18(2)14-23(22)24/h3-10,12,14,16,19-20,25,28,31H,1,11,13,15,17H2,2H3/t19-,20-,25-,28-/m0/s1.
What are the key properties of N-[(2R)-2-[(1S,7S,8aS)-1-(6-methylquinolin-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-methylquinolin-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 547.70 g/mol, XLogP of 6.06, 7 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-methylquinolin-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 118406719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).