(3aS,7aS)-2-(5-methylsulfanyl-2-nitrobenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

C16H18N2O6S — CID 120626671

IUPAC(3aS,7aS)-2-(5-methylsulfanyl-2-nitrobenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESCSc1ccc([N+](=O)[O-])c(C(=O)N2C[C@H]3COCC[C@@]3(C(=O)O)C2)c1
InChIInChI=1S/C16H18N2O6S/c1-25-11-2-3-13(18(22)23)12(6-11)14(19)17-7-10-8-24-5-4-16(10,9-17)15(20)21/h2-3,6,10H,4-5,7-9H2,1H3,(H,20,21)/t10-,16+/m0/s1
InChIKeyXAQBEQCDOBEHTN-MGPLVRAMSA-N
MW366.40 g/mol
LogP1.88
Rot. Bonds4

About (3aS,7aS)-2-(5-methylsulfanyl-2-nitrobenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

(3aS,7aS)-2-(5-methylsulfanyl-2-nitrobenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (PubChem CID 120626671) has the molecular formula C16H18N2O6S and a molecular weight of 366.40 g/mol. Its IUPAC name is (3aS,7aS)-2-(5-methylsulfanyl-2-nitrobenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.

Molecular Properties

Compound Name(3aS,7aS)-2-(5-methylsulfanyl-2-nitrobenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
PubChem CID120626671
Molecular FormulaC16H18N2O6S
Molecular Weight366.40 g/mol
Exact Mass366.09
IUPAC Name(3aS,7aS)-2-(5-methylsulfanyl-2-nitrobenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESCSc1ccc([N+](=O)[O-])c(C(=O)N2C[C@H]3COCC[C@@]3(C(=O)O)C2)c1
InChIInChI=1S/C16H18N2O6S/c1-25-11-2-3-13(18(22)23)12(6-11)14(19)17-7-10-8-24-5-4-16(10,9-17)15(20)21/h2-3,6,10H,4-5,7-9H2,1H3,(H,20,21)/t10-,16+/m0/s1
InChIKeyXAQBEQCDOBEHTN-MGPLVRAMSA-N
XLogP1.88
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3aS,7aS)-2-(5-fluoro-3-methyl-2-nitrobenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627968
(3aS,7aS)-2-[3-nitro-4-(1,2,4-triazol-1-yl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627024
(3aS,7aS)-2-(2-bromo-5-fluorobenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120626871
(3aS,7aS)-2-[2-(3-methoxy-4-nitrophenoxy)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627345
(3aS,7aS)-2-(pyridine-4-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628092
(3aS,7aS)-2-(2-bromobenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627937
(3aS,7aS)-2-[1-(2-nitrophenyl)pyrazole-3-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120690463
4-(5-methylsulfanyl-2-nitrobenzoyl)morpholine-2-carboxylic acid
CID 119239841
(3aS,7aS)-2-(2-hydroxy-5-methoxybenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627247
(3aS,7aS)-2-[2-(2,5-dimethylpyrrol-1-yl)-5-methylbenzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120626717
(3aR,7aR)-2-[4-(4-methylphenyl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137338983
(3aS,7aS)-2-[5-fluoro-2-(methanesulfonamido)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627439

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-(5-methylsulfanyl-2-nitrobenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The IUPAC name of (3aS,7aS)-2-(5-methylsulfanyl-2-nitrobenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (CID 120626671) is (3aS,7aS)-2-(5-methylsulfanyl-2-nitrobenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.
What is the SMILES notation for (3aS,7aS)-2-(5-methylsulfanyl-2-nitrobenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The canonical SMILES for (3aS,7aS)-2-(5-methylsulfanyl-2-nitrobenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is CSc1ccc([N+](=O)[O-])c(C(=O)N2C[C@H]3COCC[C@@]3(C(=O)O)C2)c1.
What is the InChIKey of (3aS,7aS)-2-(5-methylsulfanyl-2-nitrobenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The InChIKey is XAQBEQCDOBEHTN-MGPLVRAMSA-N. The full InChI is InChI=1S/C16H18N2O6S/c1-25-11-2-3-13(18(22)23)12(6-11)14(19)17-7-10-8-24-5-4-16(10,9-17)15(20)21/h2-3,6,10H,4-5,7-9H2,1H3,(H,20,21)/t10-,16+/m0/s1.
What are the key properties of (3aS,7aS)-2-(5-methylsulfanyl-2-nitrobenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
(3aS,7aS)-2-(5-methylsulfanyl-2-nitrobenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid has a molecular weight of 366.40 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-(5-methylsulfanyl-2-nitrobenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is sourced from PubChem (CID 120626671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).