N-[(4aR,7aR)-7a-thiophen-2-yl-4a,5,6,7-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide

C17H17N3OS2 — CID 86762223

IUPACN-[(4aR,7aR)-7a-thiophen-2-yl-4a,5,6,7-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide
SMILESO=C(NC1=N[C@@]2(c3cccs3)CNC[C@H]2CS1)c1ccccc1
InChIInChI=1S/C17H17N3OS2/c21-15(12-5-2-1-3-6-12)19-16-20-17(14-7-4-8-22-14)11-18-9-13(17)10-23-16/h1-8,13,18H,9-11H2,(H,19,20,21)/t13-,17-/m0/s1
InChIKeyZSSIDWZKCIJDBD-GUYCJALGSA-N
MW343.48 g/mol
LogP2.70
Rot. Bonds2

About N-[(4aR,7aR)-7a-thiophen-2-yl-4a,5,6,7-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide

N-[(4aR,7aR)-7a-thiophen-2-yl-4a,5,6,7-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide (PubChem CID 86762223) has the molecular formula C17H17N3OS2 and a molecular weight of 343.48 g/mol. Its IUPAC name is N-[(4aR,7aR)-7a-thiophen-2-yl-4a,5,6,7-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide.

Molecular Properties

Compound NameN-[(4aR,7aR)-7a-thiophen-2-yl-4a,5,6,7-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide
PubChem CID86762223
Molecular FormulaC17H17N3OS2
Molecular Weight343.48 g/mol
Exact Mass343.08
IUPAC NameN-[(4aR,7aR)-7a-thiophen-2-yl-4a,5,6,7-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide
SMILESO=C(NC1=N[C@@]2(c3cccs3)CNC[C@H]2CS1)c1ccccc1
InChIInChI=1S/C17H17N3OS2/c21-15(12-5-2-1-3-6-12)19-16-20-17(14-7-4-8-22-14)11-18-9-13(17)10-23-16/h1-8,13,18H,9-11H2,(H,19,20,21)/t13-,17-/m0/s1
InChIKeyZSSIDWZKCIJDBD-GUYCJALGSA-N
XLogP2.70
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.48
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(4aR,7aR)-7a-thiophen-2-yl-4a,5,6,7-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4aR,7aR)-7a-thiophen-2-yl-4a,5,6,7-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide?
The IUPAC name of N-[(4aR,7aR)-7a-thiophen-2-yl-4a,5,6,7-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide (CID 86762223) is N-[(4aR,7aR)-7a-thiophen-2-yl-4a,5,6,7-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide.
What is the SMILES notation for N-[(4aR,7aR)-7a-thiophen-2-yl-4a,5,6,7-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide?
The canonical SMILES for N-[(4aR,7aR)-7a-thiophen-2-yl-4a,5,6,7-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide is O=C(NC1=N[C@@]2(c3cccs3)CNC[C@H]2CS1)c1ccccc1.
What is the InChIKey of N-[(4aR,7aR)-7a-thiophen-2-yl-4a,5,6,7-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide?
The InChIKey is ZSSIDWZKCIJDBD-GUYCJALGSA-N. The full InChI is InChI=1S/C17H17N3OS2/c21-15(12-5-2-1-3-6-12)19-16-20-17(14-7-4-8-22-14)11-18-9-13(17)10-23-16/h1-8,13,18H,9-11H2,(H,19,20,21)/t13-,17-/m0/s1.
What are the key properties of N-[(4aR,7aR)-7a-thiophen-2-yl-4a,5,6,7-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide?
N-[(4aR,7aR)-7a-thiophen-2-yl-4a,5,6,7-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide has a molecular weight of 343.48 g/mol, XLogP of 2.70, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aR,7aR)-7a-thiophen-2-yl-4a,5,6,7-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide is sourced from PubChem (CID 86762223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).