(5R)-5-(1,3-benzodioxol-5-yl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one

C14H11NO3S2 — CID 95389686

IUPAC(5R)-5-(1,3-benzodioxol-5-yl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one
SMILESO=C1CS[C@H](c2ccc3c(c2)OCO3)c2sccc2N1
InChIInChI=1S/C14H11NO3S2/c16-12-6-20-13(14-9(15-12)3-4-19-14)8-1-2-10-11(5-8)18-7-17-10/h1-5,13H,6-7H2,(H,15,16)/t13-/m1/s1
InChIKeyAIBUDOXMQZOGAR-CYBMUJFWSA-N
MW305.38 g/mol
LogP3.25
Rot. Bonds1

About (5R)-5-(1,3-benzodioxol-5-yl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one

(5R)-5-(1,3-benzodioxol-5-yl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one (PubChem CID 95389686) has the molecular formula C14H11NO3S2 and a molecular weight of 305.38 g/mol. Its IUPAC name is (5R)-5-(1,3-benzodioxol-5-yl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one.

Molecular Properties

Compound Name(5R)-5-(1,3-benzodioxol-5-yl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one
PubChem CID95389686
Molecular FormulaC14H11NO3S2
Molecular Weight305.38 g/mol
Exact Mass305.02
IUPAC Name(5R)-5-(1,3-benzodioxol-5-yl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one
SMILESO=C1CS[C@H](c2ccc3c(c2)OCO3)c2sccc2N1
InChIInChI=1S/C14H11NO3S2/c16-12-6-20-13(14-9(15-12)3-4-19-14)8-1-2-10-11(5-8)18-7-17-10/h1-5,13H,6-7H2,(H,15,16)/t13-/m1/s1
InChIKeyAIBUDOXMQZOGAR-CYBMUJFWSA-N
XLogP3.25
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (5R)-5-(1,3-benzodioxol-5-yl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one with MolForge

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Related Compounds

(5R)-5-thiophen-3-yl-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one
CID 95390454
(5S)-5-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one
CID 95388855
5-(4-methylsulfanylphenyl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one
CID 53369857
(5R)-5-(3-methoxy-4-propan-2-yloxyphenyl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one
CID 95389530
(2R)-2-(1,3-benzodioxol-5-yl)-1,3-thiazolidin-4-one
CID 749249
methyl 4-[(5R)-2-oxo-1,5-dihydrothieno[3,2-e][1,4]thiazepin-5-yl]benzoate
CID 95390408
(4R)-4-(1,3-benzodioxol-5-yl)-1-cyclohexyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 1400305
(4S)-4-(1,3-benzodioxol-5-yl)-1-cyclohexyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 1400304
(4R)-4-(1,3-benzodioxol-5-yl)-1-cyclopentyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 6554608
(4R)-4-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807596
4-(1,3-benzodioxol-5-yl)-1-(1,3-benzothiazol-2-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823429
(5R)-5-(1,5-dimethylpyrazol-4-yl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one
CID 95389574

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(1,3-benzodioxol-5-yl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one?
The IUPAC name of (5R)-5-(1,3-benzodioxol-5-yl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one (CID 95389686) is (5R)-5-(1,3-benzodioxol-5-yl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one.
What is the SMILES notation for (5R)-5-(1,3-benzodioxol-5-yl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one?
The canonical SMILES for (5R)-5-(1,3-benzodioxol-5-yl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one is O=C1CS[C@H](c2ccc3c(c2)OCO3)c2sccc2N1.
What is the InChIKey of (5R)-5-(1,3-benzodioxol-5-yl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one?
The InChIKey is AIBUDOXMQZOGAR-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H11NO3S2/c16-12-6-20-13(14-9(15-12)3-4-19-14)8-1-2-10-11(5-8)18-7-17-10/h1-5,13H,6-7H2,(H,15,16)/t13-/m1/s1.
What are the key properties of (5R)-5-(1,3-benzodioxol-5-yl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one?
(5R)-5-(1,3-benzodioxol-5-yl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one has a molecular weight of 305.38 g/mol, XLogP of 3.25, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(1,3-benzodioxol-5-yl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one is sourced from PubChem (CID 95389686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).