(3aS,7aS)-2-[2-(thiophene-2-carbonyl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

C20H19NO5S — CID 120628656

IUPAC(3aS,7aS)-2-[2-(thiophene-2-carbonyl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESO=C(c1cccs1)c1ccccc1C(=O)N1C[C@H]2COCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C20H19NO5S/c22-17(16-6-3-9-27-16)14-4-1-2-5-15(14)18(23)21-10-13-11-26-8-7-20(13,12-21)19(24)25/h1-6,9,13H,7-8,10-12H2,(H,24,25)/t13-,20+/m0/s1
InChIKeyJAVUEFJIWZWEGE-RNODOKPDSA-N
MW385.44 g/mol
LogP2.54
Rot. Bonds4

About (3aS,7aS)-2-[2-(thiophene-2-carbonyl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

(3aS,7aS)-2-[2-(thiophene-2-carbonyl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (PubChem CID 120628656) has the molecular formula C20H19NO5S and a molecular weight of 385.44 g/mol. Its IUPAC name is (3aS,7aS)-2-[2-(thiophene-2-carbonyl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.

Molecular Properties

Compound Name(3aS,7aS)-2-[2-(thiophene-2-carbonyl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
PubChem CID120628656
Molecular FormulaC20H19NO5S
Molecular Weight385.44 g/mol
Exact Mass385.10
IUPAC Name(3aS,7aS)-2-[2-(thiophene-2-carbonyl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESO=C(c1cccs1)c1ccccc1C(=O)N1C[C@H]2COCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C20H19NO5S/c22-17(16-6-3-9-27-16)14-4-1-2-5-15(14)18(23)21-10-13-11-26-8-7-20(13,12-21)19(24)25/h1-6,9,13H,7-8,10-12H2,(H,24,25)/t13-,20+/m0/s1
InChIKeyJAVUEFJIWZWEGE-RNODOKPDSA-N
XLogP2.54
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3aS,7aS)-2-[2-(4-methylbenzoyl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627944
(3aS,7aS)-2-(2-bromobenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627937
(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-(1-methyl-3-thiophen-2-ylpyrazole-4-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627148
(3aR,7aR)-2-[1-(thiophene-2-carbonyl)piperidin-4-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137337940
(3aS,7aS)-2-[2-[cyclopropanecarbonyl(methyl)amino]benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120629152
(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-(3-chlorobenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627301
[2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)phenyl]-thiophen-2-ylmethanone
CID 55677746
(3aS,7aS)-2-[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627904
(2R)-4-[2-(thiophene-2-carbonyl)benzoyl]morpholine-2-carboxylic acid
CID 125152797
(3aR,7aR)-2-[4-(4-methylphenyl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137338983

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-[2-(thiophene-2-carbonyl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The IUPAC name of (3aS,7aS)-2-[2-(thiophene-2-carbonyl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (CID 120628656) is (3aS,7aS)-2-[2-(thiophene-2-carbonyl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.
What is the SMILES notation for (3aS,7aS)-2-[2-(thiophene-2-carbonyl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The canonical SMILES for (3aS,7aS)-2-[2-(thiophene-2-carbonyl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is O=C(c1cccs1)c1ccccc1C(=O)N1C[C@H]2COCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,7aS)-2-[2-(thiophene-2-carbonyl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The InChIKey is JAVUEFJIWZWEGE-RNODOKPDSA-N. The full InChI is InChI=1S/C20H19NO5S/c22-17(16-6-3-9-27-16)14-4-1-2-5-15(14)18(23)21-10-13-11-26-8-7-20(13,12-21)19(24)25/h1-6,9,13H,7-8,10-12H2,(H,24,25)/t13-,20+/m0/s1.
What are the key properties of (3aS,7aS)-2-[2-(thiophene-2-carbonyl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
(3aS,7aS)-2-[2-(thiophene-2-carbonyl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid has a molecular weight of 385.44 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-[2-(thiophene-2-carbonyl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is sourced from PubChem (CID 120628656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).