(3aS,7aS)-2-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

C16H19NO5S — CID 120627226

IUPAC(3aS,7aS)-2-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESO=C(c1cc2c(s1)CCOC2)N1C[C@H]2COCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C16H19NO5S/c18-14(13-5-10-7-21-3-1-12(10)23-13)17-6-11-8-22-4-2-16(11,9-17)15(19)20/h5,11H,1-4,6-9H2,(H,19,20)/t11-,16+/m0/s1
InChIKeyJZJLGXWTDAVVRD-MEDUHNTESA-N
MW337.40 g/mol
LogP1.38
Rot. Bonds2

About (3aS,7aS)-2-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

(3aS,7aS)-2-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (PubChem CID 120627226) has the molecular formula C16H19NO5S and a molecular weight of 337.40 g/mol. Its IUPAC name is (3aS,7aS)-2-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.

Molecular Properties

Compound Name(3aS,7aS)-2-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
PubChem CID120627226
Molecular FormulaC16H19NO5S
Molecular Weight337.40 g/mol
Exact Mass337.10
IUPAC Name(3aS,7aS)-2-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESO=C(c1cc2c(s1)CCOC2)N1C[C@H]2COCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C16H19NO5S/c18-14(13-5-10-7-21-3-1-12(10)23-13)17-6-11-8-22-4-2-16(11,9-17)15(19)20/h5,11H,1-4,6-9H2,(H,19,20)/t11-,16+/m0/s1
InChIKeyJZJLGXWTDAVVRD-MEDUHNTESA-N
XLogP1.38
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS,7aS)-2-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid with MolForge

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Related Compounds

(3aS,7aS)-2-(1,3-dihydro-2-benzofuran-5-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120626942
(3aS,6aR)-2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683731
(3aS,7aS)-2-(pyridine-4-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628092
6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl-(3,5-dimethylpiperazin-1-yl)methanone
CID 122147908
(3aS,7aS)-2-(3-chlorobenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627301
(3aS,7aS)-2-(5-methyl-1H-pyrazole-3-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120626839
(3aS,6aR)-2-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683685
6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl(piperazin-1-yl)methanone
CID 82511811
(3aS,7aS)-2-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627267
(3aS,7aS)-2-(2-bromobenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627937
(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-(4-bromo-1-methylpyrrole-2-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120629001

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The IUPAC name of (3aS,7aS)-2-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (CID 120627226) is (3aS,7aS)-2-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.
What is the SMILES notation for (3aS,7aS)-2-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The canonical SMILES for (3aS,7aS)-2-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is O=C(c1cc2c(s1)CCOC2)N1C[C@H]2COCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,7aS)-2-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The InChIKey is JZJLGXWTDAVVRD-MEDUHNTESA-N. The full InChI is InChI=1S/C16H19NO5S/c18-14(13-5-10-7-21-3-1-12(10)23-13)17-6-11-8-22-4-2-16(11,9-17)15(19)20/h5,11H,1-4,6-9H2,(H,19,20)/t11-,16+/m0/s1.
What are the key properties of (3aS,7aS)-2-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
(3aS,7aS)-2-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid has a molecular weight of 337.40 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is sourced from PubChem (CID 120627226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).