(3aS)-3,3a,4,10-tetrahydro-2H-[1]benzothiolo[2,3-f]indolizin-1-one

C14H13NOS — CID 101464495

IUPAC(3aS)-3,3a,4,10-tetrahydro-2H-[1]benzothiolo[2,3-f]indolizin-1-one
SMILESO=C1CC[C@H]2Cc3c(sc4ccccc34)CN12
InChIInChI=1S/C14H13NOS/c16-14-6-5-9-7-11-10-3-1-2-4-12(10)17-13(11)8-15(9)14/h1-4,9H,5-8H2/t9-/m0/s1
InChIKeyNEBLSZAMEVWMNU-VIFPVBQESA-N
MW243.33 g/mol
LogP2.95
Rot. Bonds

About (3aS)-3,3a,4,10-tetrahydro-2H-[1]benzothiolo[2,3-f]indolizin-1-one

(3aS)-3,3a,4,10-tetrahydro-2H-[1]benzothiolo[2,3-f]indolizin-1-one (PubChem CID 101464495) has the molecular formula C14H13NOS and a molecular weight of 243.33 g/mol. Its IUPAC name is (3aS)-3,3a,4,10-tetrahydro-2H-[1]benzothiolo[2,3-f]indolizin-1-one.

Molecular Properties

Compound Name(3aS)-3,3a,4,10-tetrahydro-2H-[1]benzothiolo[2,3-f]indolizin-1-one
PubChem CID101464495
Molecular FormulaC14H13NOS
Molecular Weight243.33 g/mol
Exact Mass243.07
IUPAC Name(3aS)-3,3a,4,10-tetrahydro-2H-[1]benzothiolo[2,3-f]indolizin-1-one
SMILESO=C1CC[C@H]2Cc3c(sc4ccccc34)CN12
InChIInChI=1S/C14H13NOS/c16-14-6-5-9-7-11-10-3-1-2-4-12(10)17-13(11)8-15(9)14/h1-4,9H,5-8H2/t9-/m0/s1
InChIKeyNEBLSZAMEVWMNU-VIFPVBQESA-N
XLogP2.95
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3aS)-1,2,3,3a,4,10-hexahydro-[1]benzothiolo[2,3-f]indolizine
CID 101464496
(3aS,4S)-4-hydroxy-3,3a,4,10-tetrahydro-2H-[1]benzothiolo[2,3-f]indolizin-1-one
CID 101464494
(3aS,4R)-4-hydroxy-3,3a,4,10-tetrahydro-2H-[1]benzothiolo[2,3-f]indolizin-1-one
CID 101464493
2-methyl-1,3,4,5-tetrahydro-[1]benzothiolo[2,3-c]azepine
CID 155294664
(6aS)-5,6,6a,7,8,11-hexahydropyrrolo[1,2-b][2]benzazepin-9-one
CID 139043408
4-methyl-2,3,4,5-tetrahydro-1H-[1]benzothiolo[2,3-d]azepine
CID 164872463
3,4-dihydro-1H-thiopyrano[3,4-b][1]benzothiole
CID 154337332
(3S)-17-thia-7-azatetracyclo[8.7.0.03,7.011,16]heptadeca-1(10),11,13,15-tetraene-2,8-dione
CID 10707261
2-(2-methylpropyl)-3,4-dihydro-1H-thiochromeno[3,2-c]pyridin-10-one
CID 13269343
(6aS)-6a,7,8,9,10,12-hexahydro-[1]benzothiolo[2,3-b]quinolizin-6-one
CID 7720823
(3R)-N,N-diethyl-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridine-3-carboxamide
CID 14925509
piperidin-1-yl-[(3R)-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridin-3-yl]methanone
CID 14925510

Frequently Asked Questions

What is the IUPAC name of (3aS)-3,3a,4,10-tetrahydro-2H-[1]benzothiolo[2,3-f]indolizin-1-one?
The IUPAC name of (3aS)-3,3a,4,10-tetrahydro-2H-[1]benzothiolo[2,3-f]indolizin-1-one (CID 101464495) is (3aS)-3,3a,4,10-tetrahydro-2H-[1]benzothiolo[2,3-f]indolizin-1-one.
What is the SMILES notation for (3aS)-3,3a,4,10-tetrahydro-2H-[1]benzothiolo[2,3-f]indolizin-1-one?
The canonical SMILES for (3aS)-3,3a,4,10-tetrahydro-2H-[1]benzothiolo[2,3-f]indolizin-1-one is O=C1CC[C@H]2Cc3c(sc4ccccc34)CN12.
What is the InChIKey of (3aS)-3,3a,4,10-tetrahydro-2H-[1]benzothiolo[2,3-f]indolizin-1-one?
The InChIKey is NEBLSZAMEVWMNU-VIFPVBQESA-N. The full InChI is InChI=1S/C14H13NOS/c16-14-6-5-9-7-11-10-3-1-2-4-12(10)17-13(11)8-15(9)14/h1-4,9H,5-8H2/t9-/m0/s1.
What are the key properties of (3aS)-3,3a,4,10-tetrahydro-2H-[1]benzothiolo[2,3-f]indolizin-1-one?
(3aS)-3,3a,4,10-tetrahydro-2H-[1]benzothiolo[2,3-f]indolizin-1-one has a molecular weight of 243.33 g/mol, XLogP of 2.95, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-3,3a,4,10-tetrahydro-2H-[1]benzothiolo[2,3-f]indolizin-1-one is sourced from PubChem (CID 101464495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).