(3aS,9R,9aS)-9-hydroxy-2-phenyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione

C17H13NO3S — CID 101435999

IUPAC(3aS,9R,9aS)-9-hydroxy-2-phenyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione
SMILESO=C1[C@H]2[C@H](Sc3ccccc3[C@@H]2O)C(=O)N1c1ccccc1
InChIInChI=1S/C17H13NO3S/c19-14-11-8-4-5-9-12(11)22-15-13(14)16(20)18(17(15)21)10-6-2-1-3-7-10/h1-9,13-15,19H/t13-,14+,15+/m1/s1
InChIKeyXHNUNVHUHJKLHP-ILXRZTDVSA-N
MW311.36 g/mol
LogP2.38
Rot. Bonds1

About (3aS,9R,9aS)-9-hydroxy-2-phenyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione

(3aS,9R,9aS)-9-hydroxy-2-phenyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione (PubChem CID 101435999) has the molecular formula C17H13NO3S and a molecular weight of 311.36 g/mol. Its IUPAC name is (3aS,9R,9aS)-9-hydroxy-2-phenyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione.

Molecular Properties

Compound Name(3aS,9R,9aS)-9-hydroxy-2-phenyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione
PubChem CID101435999
Molecular FormulaC17H13NO3S
Molecular Weight311.36 g/mol
Exact Mass311.06
IUPAC Name(3aS,9R,9aS)-9-hydroxy-2-phenyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione
SMILESO=C1[C@H]2[C@H](Sc3ccccc3[C@@H]2O)C(=O)N1c1ccccc1
InChIInChI=1S/C17H13NO3S/c19-14-11-8-4-5-9-12(11)22-15-13(14)16(20)18(17(15)21)10-6-2-1-3-7-10/h1-9,13-15,19H/t13-,14+,15+/m1/s1
InChIKeyXHNUNVHUHJKLHP-ILXRZTDVSA-N
XLogP2.38
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3aS,9R,9aS)-2-(4-bromophenyl)-9-hydroxy-6-methyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione
CID 139260069
(15R,19S)-17-[4-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 9499743
16-phenyl-16-azatetracyclo[6.6.3.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaene-15,17-dione
CID 102335192
(1R,12R,13S,17S)-15-phenyl-18-thia-15-azapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-2,4,6,8,10-pentaene-14,16-dione
CID 98207922
(4R,5R,6S,7S)-5,6-dihydroxy-2-phenyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 11572630
(1R,2R,6R,7S)-4-phenyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8,10-tetrone
CID 98343423
(15S,19S)-17-(4-aminophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 6989826
(19R)-16,18-dioxo-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid
CID 131841652
16,18-dioxo-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid
CID 3125588
4-phenyl-9,11-dioxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
CID 162787664
17-(4-phenoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 2931033
(15R,19S)-17-(4-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1375546

Frequently Asked Questions

What is the IUPAC name of (3aS,9R,9aS)-9-hydroxy-2-phenyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione?
The IUPAC name of (3aS,9R,9aS)-9-hydroxy-2-phenyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione (CID 101435999) is (3aS,9R,9aS)-9-hydroxy-2-phenyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione.
What is the SMILES notation for (3aS,9R,9aS)-9-hydroxy-2-phenyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione?
The canonical SMILES for (3aS,9R,9aS)-9-hydroxy-2-phenyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione is O=C1[C@H]2[C@H](Sc3ccccc3[C@@H]2O)C(=O)N1c1ccccc1.
What is the InChIKey of (3aS,9R,9aS)-9-hydroxy-2-phenyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione?
The InChIKey is XHNUNVHUHJKLHP-ILXRZTDVSA-N. The full InChI is InChI=1S/C17H13NO3S/c19-14-11-8-4-5-9-12(11)22-15-13(14)16(20)18(17(15)21)10-6-2-1-3-7-10/h1-9,13-15,19H/t13-,14+,15+/m1/s1.
What are the key properties of (3aS,9R,9aS)-9-hydroxy-2-phenyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione?
(3aS,9R,9aS)-9-hydroxy-2-phenyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione has a molecular weight of 311.36 g/mol, XLogP of 2.38, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9R,9aS)-9-hydroxy-2-phenyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione is sourced from PubChem (CID 101435999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).