(4aR)-7a-(3-aminophenyl)-2-benzamido-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylic acid

C20H20N4O3S — CID 90402006

IUPAC(4aR)-7a-(3-aminophenyl)-2-benzamido-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylic acid
SMILESNc1cccc(C23CN(C(=O)O)C[C@H]2CSC(NC(=O)c2ccccc2)=N3)c1
InChIInChI=1S/C20H20N4O3S/c21-16-8-4-7-14(9-16)20-12-24(19(26)27)10-15(20)11-28-18(23-20)22-17(25)13-5-2-1-3-6-13/h1-9,15H,10-12,21H2,(H,26,27)(H,22,23,25)/t15-,20?/m0/s1
InChIKeyQRUIAWNAMHUQOC-OOJLDXBWSA-N
MW396.47 g/mol
LogP2.61
Rot. Bonds2

About (4aR)-7a-(3-aminophenyl)-2-benzamido-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylic acid

(4aR)-7a-(3-aminophenyl)-2-benzamido-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylic acid (PubChem CID 90402006) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is (4aR)-7a-(3-aminophenyl)-2-benzamido-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylic acid.

Molecular Properties

Compound Name(4aR)-7a-(3-aminophenyl)-2-benzamido-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylic acid
PubChem CID90402006
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Name(4aR)-7a-(3-aminophenyl)-2-benzamido-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylic acid
SMILESNc1cccc(C23CN(C(=O)O)C[C@H]2CSC(NC(=O)c2ccccc2)=N3)c1
InChIInChI=1S/C20H20N4O3S/c21-16-8-4-7-14(9-16)20-12-24(19(26)27)10-15(20)11-28-18(23-20)22-17(25)13-5-2-1-3-6-13/h1-9,15H,10-12,21H2,(H,26,27)(H,22,23,25)/t15-,20?/m0/s1
InChIKeyQRUIAWNAMHUQOC-OOJLDXBWSA-N
XLogP2.61
TPSA108.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aR)-7a-(3-aminophenyl)-2-benzamido-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylic acid?
The IUPAC name of (4aR)-7a-(3-aminophenyl)-2-benzamido-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylic acid (CID 90402006) is (4aR)-7a-(3-aminophenyl)-2-benzamido-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylic acid.
What is the SMILES notation for (4aR)-7a-(3-aminophenyl)-2-benzamido-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylic acid?
The canonical SMILES for (4aR)-7a-(3-aminophenyl)-2-benzamido-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylic acid is Nc1cccc(C23CN(C(=O)O)C[C@H]2CSC(NC(=O)c2ccccc2)=N3)c1.
What is the InChIKey of (4aR)-7a-(3-aminophenyl)-2-benzamido-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylic acid?
The InChIKey is QRUIAWNAMHUQOC-OOJLDXBWSA-N. The full InChI is InChI=1S/C20H20N4O3S/c21-16-8-4-7-14(9-16)20-12-24(19(26)27)10-15(20)11-28-18(23-20)22-17(25)13-5-2-1-3-6-13/h1-9,15H,10-12,21H2,(H,26,27)(H,22,23,25)/t15-,20?/m0/s1.
What are the key properties of (4aR)-7a-(3-aminophenyl)-2-benzamido-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylic acid?
(4aR)-7a-(3-aminophenyl)-2-benzamido-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylic acid has a molecular weight of 396.47 g/mol, XLogP of 2.61, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-7a-(3-aminophenyl)-2-benzamido-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylic acid is sourced from PubChem (CID 90402006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).