tert-butyl (4aR,7aR)-2-benzamido-7a-thiophen-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylate

C22H25N3O3S2 — CID 86762224

IUPACtert-butyl (4aR,7aR)-2-benzamido-7a-thiophen-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2CSC(NC(=O)c3ccccc3)=N[C@@]2(c2cccs2)C1
InChIInChI=1S/C22H25N3O3S2/c1-21(2,3)28-20(27)25-12-16-13-30-19(23-18(26)15-8-5-4-6-9-15)24-22(16,14-25)17-10-7-11-29-17/h4-11,16H,12-14H2,1-3H3,(H,23,24,26)/t16-,22-/m0/s1
InChIKeyVFZQXFJJXBEEBJ-AOMKIAJQSA-N
MW443.59 g/mol
LogP4.34
Rot. Bonds2

About tert-butyl (4aR,7aR)-2-benzamido-7a-thiophen-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylate

tert-butyl (4aR,7aR)-2-benzamido-7a-thiophen-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylate (PubChem CID 86762224) has the molecular formula C22H25N3O3S2 and a molecular weight of 443.59 g/mol. Its IUPAC name is tert-butyl (4aR,7aR)-2-benzamido-7a-thiophen-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (4aR,7aR)-2-benzamido-7a-thiophen-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylate
PubChem CID86762224
Molecular FormulaC22H25N3O3S2
Molecular Weight443.59 g/mol
Exact Mass443.13
IUPAC Nametert-butyl (4aR,7aR)-2-benzamido-7a-thiophen-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2CSC(NC(=O)c3ccccc3)=N[C@@]2(c2cccs2)C1
InChIInChI=1S/C22H25N3O3S2/c1-21(2,3)28-20(27)25-12-16-13-30-19(23-18(26)15-8-5-4-6-9-15)24-22(16,14-25)17-10-7-11-29-17/h4-11,16H,12-14H2,1-3H3,(H,23,24,26)/t16-,22-/m0/s1
InChIKeyVFZQXFJJXBEEBJ-AOMKIAJQSA-N
XLogP4.34
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (4aR,7aR)-2-benzamido-7a-thiophen-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4aR,7aR)-2-benzamido-7a-thiophen-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylate?
The IUPAC name of tert-butyl (4aR,7aR)-2-benzamido-7a-thiophen-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylate (CID 86762224) is tert-butyl (4aR,7aR)-2-benzamido-7a-thiophen-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylate.
What is the SMILES notation for tert-butyl (4aR,7aR)-2-benzamido-7a-thiophen-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylate?
The canonical SMILES for tert-butyl (4aR,7aR)-2-benzamido-7a-thiophen-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylate is CC(C)(C)OC(=O)N1C[C@H]2CSC(NC(=O)c3ccccc3)=N[C@@]2(c2cccs2)C1.
What is the InChIKey of tert-butyl (4aR,7aR)-2-benzamido-7a-thiophen-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylate?
The InChIKey is VFZQXFJJXBEEBJ-AOMKIAJQSA-N. The full InChI is InChI=1S/C22H25N3O3S2/c1-21(2,3)28-20(27)25-12-16-13-30-19(23-18(26)15-8-5-4-6-9-15)24-22(16,14-25)17-10-7-11-29-17/h4-11,16H,12-14H2,1-3H3,(H,23,24,26)/t16-,22-/m0/s1.
What are the key properties of tert-butyl (4aR,7aR)-2-benzamido-7a-thiophen-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylate?
tert-butyl (4aR,7aR)-2-benzamido-7a-thiophen-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylate has a molecular weight of 443.59 g/mol, XLogP of 4.34, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4aR,7aR)-2-benzamido-7a-thiophen-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylate is sourced from PubChem (CID 86762224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).