(3aS,10aS)-2-[5-(methylsulfanylmethyl)furan-2-carbonyl]-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a-carboxylic acid

C20H21NO5S — CID 72936042

IUPAC(3aS,10aS)-2-[5-(methylsulfanylmethyl)furan-2-carbonyl]-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a-carboxylic acid
SMILESCSCc1ccc(C(=O)N2C[C@H]3COc4ccccc4C[C@@]3(C(=O)O)C2)o1
InChIInChI=1S/C20H21NO5S/c1-27-11-15-6-7-17(26-15)18(22)21-9-14-10-25-16-5-3-2-4-13(16)8-20(14,12-21)19(23)24/h2-7,14H,8-12H2,1H3,(H,23,24)/t14-,20+/m0/s1
InChIKeyYLHRMMNDOMLBCA-VBKZILBWSA-N
MW387.46 g/mol
LogP2.92
Rot. Bonds4

About (3aS,10aS)-2-[5-(methylsulfanylmethyl)furan-2-carbonyl]-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a-carboxylic acid

(3aS,10aS)-2-[5-(methylsulfanylmethyl)furan-2-carbonyl]-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a-carboxylic acid (PubChem CID 72936042) has the molecular formula C20H21NO5S and a molecular weight of 387.46 g/mol. Its IUPAC name is (3aS,10aS)-2-[5-(methylsulfanylmethyl)furan-2-carbonyl]-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a-carboxylic acid.

Molecular Properties

Compound Name(3aS,10aS)-2-[5-(methylsulfanylmethyl)furan-2-carbonyl]-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a-carboxylic acid
PubChem CID72936042
Molecular FormulaC20H21NO5S
Molecular Weight387.46 g/mol
Exact Mass387.11
IUPAC Name(3aS,10aS)-2-[5-(methylsulfanylmethyl)furan-2-carbonyl]-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a-carboxylic acid
SMILESCSCc1ccc(C(=O)N2C[C@H]3COc4ccccc4C[C@@]3(C(=O)O)C2)o1
InChIInChI=1S/C20H21NO5S/c1-27-11-15-6-7-17(26-15)18(22)21-9-14-10-25-16-5-3-2-4-13(16)8-20(14,12-21)19(23)24/h2-7,14H,8-12H2,1H3,(H,23,24)/t14-,20+/m0/s1
InChIKeyYLHRMMNDOMLBCA-VBKZILBWSA-N
XLogP2.92
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS,10aS)-2-[5-(methylsulfanylmethyl)furan-2-carbonyl]-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a-carboxylic acid with MolForge

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Related Compounds

(3aS,10aS)-2-(2-oxo-2-phenylacetyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a-carboxylic acid
CID 72885194
(3aS,10aS)-2-[6-(dimethylamino)pyridine-3-carbonyl]-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a-carboxylic acid
CID 72878815
(3aS,10aS)-2-(6-methoxyhexanoyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a-carboxylic acid
CID 72839913
1-[(3aS,10aS)-10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-2-methylsulfanylethanone
CID 72871021
(3aR,10aR)-2-[2-(3-methylphenoxy)acetyl]-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a-carboxylic acid
CID 133115303
[10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-(5-methylpyrazin-2-yl)methanone
CID 156605953
3-methyl-1-[5-(methylsulfanylmethyl)furan-2-carbonyl]piperidine-3-carboxylic acid
CID 63133883
[(3aS,10aS)-10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-(5-propyl-1,2-oxazol-3-yl)methanone
CID 72896122
[(3aR,10aR)-10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-[4-(dimethylamino)phenyl]methanone
CID 133113493
[5-(methylsulfanylmethyl)furan-2-yl]-piperidin-1-ylmethanone
CID 60634727
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-[5-(methylsulfanylmethyl)furan-2-yl]methanone
CID 81096046
[(3aS,10aS)-10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-(4-chlorophenyl)methanone
CID 72877609

Frequently Asked Questions

What is the IUPAC name of (3aS,10aS)-2-[5-(methylsulfanylmethyl)furan-2-carbonyl]-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a-carboxylic acid?
The IUPAC name of (3aS,10aS)-2-[5-(methylsulfanylmethyl)furan-2-carbonyl]-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a-carboxylic acid (CID 72936042) is (3aS,10aS)-2-[5-(methylsulfanylmethyl)furan-2-carbonyl]-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a-carboxylic acid.
What is the SMILES notation for (3aS,10aS)-2-[5-(methylsulfanylmethyl)furan-2-carbonyl]-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a-carboxylic acid?
The canonical SMILES for (3aS,10aS)-2-[5-(methylsulfanylmethyl)furan-2-carbonyl]-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a-carboxylic acid is CSCc1ccc(C(=O)N2C[C@H]3COc4ccccc4C[C@@]3(C(=O)O)C2)o1.
What is the InChIKey of (3aS,10aS)-2-[5-(methylsulfanylmethyl)furan-2-carbonyl]-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a-carboxylic acid?
The InChIKey is YLHRMMNDOMLBCA-VBKZILBWSA-N. The full InChI is InChI=1S/C20H21NO5S/c1-27-11-15-6-7-17(26-15)18(22)21-9-14-10-25-16-5-3-2-4-13(16)8-20(14,12-21)19(23)24/h2-7,14H,8-12H2,1H3,(H,23,24)/t14-,20+/m0/s1.
What are the key properties of (3aS,10aS)-2-[5-(methylsulfanylmethyl)furan-2-carbonyl]-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a-carboxylic acid?
(3aS,10aS)-2-[5-(methylsulfanylmethyl)furan-2-carbonyl]-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a-carboxylic acid has a molecular weight of 387.46 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,10aS)-2-[5-(methylsulfanylmethyl)furan-2-carbonyl]-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a-carboxylic acid is sourced from PubChem (CID 72936042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).