(2S,4aR,6R,7R,8R,8aR)-N-(1-benzothiophen-6-yl)-7-hydroxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxamide

C30H23F3N4O5S — CID 155201751

IUPAC(2S,4aR,6R,7R,8R,8aR)-N-(1-benzothiophen-6-yl)-7-hydroxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxamide
SMILESO=C(Nc1ccc2ccsc2c1)[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
InChIInChI=1S/C30H23F3N4O5S/c31-19-10-17(11-20(32)24(19)33)21-13-37(36-35-21)25-26(38)28(29(39)34-18-7-6-15-8-9-43-23(15)12-18)41-22-14-40-30(42-27(22)25)16-4-2-1-3-5-16/h1-13,22,25-28,30,38H,14H2,(H,34,39)/t22-,25-,26-,27+,28-,30+/m1/s1
InChIKeyHUMZHGPBTNIJIL-LEAYDWISSA-N
MW608.60 g/mol
LogP5.00
Rot. Bonds5

About (2S,4aR,6R,7R,8R,8aR)-N-(1-benzothiophen-6-yl)-7-hydroxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxamide

(2S,4aR,6R,7R,8R,8aR)-N-(1-benzothiophen-6-yl)-7-hydroxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxamide (PubChem CID 155201751) has the molecular formula C30H23F3N4O5S and a molecular weight of 608.60 g/mol. Its IUPAC name is (2S,4aR,6R,7R,8R,8aR)-N-(1-benzothiophen-6-yl)-7-hydroxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxamide.

Molecular Properties

Compound Name(2S,4aR,6R,7R,8R,8aR)-N-(1-benzothiophen-6-yl)-7-hydroxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxamide
PubChem CID155201751
Molecular FormulaC30H23F3N4O5S
Molecular Weight608.60 g/mol
Exact Mass608.13
IUPAC Name(2S,4aR,6R,7R,8R,8aR)-N-(1-benzothiophen-6-yl)-7-hydroxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxamide
SMILESO=C(Nc1ccc2ccsc2c1)[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
InChIInChI=1S/C30H23F3N4O5S/c31-19-10-17(11-20(32)24(19)33)21-13-37(36-35-21)25-26(38)28(29(39)34-18-7-6-15-8-9-43-23(15)12-18)41-22-14-40-30(42-27(22)25)16-4-2-1-3-5-16/h1-13,22,25-28,30,38H,14H2,(H,34,39)/t22-,25-,26-,27+,28-,30+/m1/s1
InChIKeyHUMZHGPBTNIJIL-LEAYDWISSA-N
XLogP5.00
TPSA107.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.60
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4aR,6R,7R,8R,8aR)-N-(1-benzothiophen-6-yl)-7-hydroxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxamide?
The IUPAC name of (2S,4aR,6R,7R,8R,8aR)-N-(1-benzothiophen-6-yl)-7-hydroxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxamide (CID 155201751) is (2S,4aR,6R,7R,8R,8aR)-N-(1-benzothiophen-6-yl)-7-hydroxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxamide.
What is the SMILES notation for (2S,4aR,6R,7R,8R,8aR)-N-(1-benzothiophen-6-yl)-7-hydroxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxamide?
The canonical SMILES for (2S,4aR,6R,7R,8R,8aR)-N-(1-benzothiophen-6-yl)-7-hydroxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxamide is O=C(Nc1ccc2ccsc2c1)[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O.
What is the InChIKey of (2S,4aR,6R,7R,8R,8aR)-N-(1-benzothiophen-6-yl)-7-hydroxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxamide?
The InChIKey is HUMZHGPBTNIJIL-LEAYDWISSA-N. The full InChI is InChI=1S/C30H23F3N4O5S/c31-19-10-17(11-20(32)24(19)33)21-13-37(36-35-21)25-26(38)28(29(39)34-18-7-6-15-8-9-43-23(15)12-18)41-22-14-40-30(42-27(22)25)16-4-2-1-3-5-16/h1-13,22,25-28,30,38H,14H2,(H,34,39)/t22-,25-,26-,27+,28-,30+/m1/s1.
What are the key properties of (2S,4aR,6R,7R,8R,8aR)-N-(1-benzothiophen-6-yl)-7-hydroxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxamide?
(2S,4aR,6R,7R,8R,8aR)-N-(1-benzothiophen-6-yl)-7-hydroxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxamide has a molecular weight of 608.60 g/mol, XLogP of 5.00, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR,6R,7R,8R,8aR)-N-(1-benzothiophen-6-yl)-7-hydroxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxamide is sourced from PubChem (CID 155201751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).