(5S)-5-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one

C16H15NO4S2 — CID 95388855

IUPAC(5S)-5-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one
SMILESCOc1cc([C@@H]2SCC(=O)Nc3ccsc32)cc2c1OCCO2
InChIInChI=1S/C16H15NO4S2/c1-19-11-6-9(7-12-14(11)21-4-3-20-12)15-16-10(2-5-22-16)17-13(18)8-23-15/h2,5-7,15H,3-4,8H2,1H3,(H,17,18)/t15-/m0/s1
InChIKeyGTGFYSMHBDYRNG-HNNXBMFYSA-N
MW349.43 g/mol
LogP3.30
Rot. Bonds2

About (5S)-5-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one

(5S)-5-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one (PubChem CID 95388855) has the molecular formula C16H15NO4S2 and a molecular weight of 349.43 g/mol. Its IUPAC name is (5S)-5-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one.

Molecular Properties

Compound Name(5S)-5-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one
PubChem CID95388855
Molecular FormulaC16H15NO4S2
Molecular Weight349.43 g/mol
Exact Mass349.04
IUPAC Name(5S)-5-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one
SMILESCOc1cc([C@@H]2SCC(=O)Nc3ccsc32)cc2c1OCCO2
InChIInChI=1S/C16H15NO4S2/c1-19-11-6-9(7-12-14(11)21-4-3-20-12)15-16-10(2-5-22-16)17-13(18)8-23-15/h2,5-7,15H,3-4,8H2,1H3,(H,17,18)/t15-/m0/s1
InChIKeyGTGFYSMHBDYRNG-HNNXBMFYSA-N
XLogP3.30
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(5R)-5-(3-methoxy-4-propan-2-yloxyphenyl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one
CID 95389530
(5R)-5-(1,3-benzodioxol-5-yl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one
CID 95389686
methyl 4-[(5R)-2-oxo-1,5-dihydrothieno[3,2-e][1,4]thiazepin-5-yl]benzoate
CID 95390408
methyl 4-[(5S)-2-oxo-1,5-dihydrothieno[3,2-e][1,4]thiazepin-5-yl]benzoate
CID 95390409
(5R)-5-thiophen-3-yl-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one
CID 95390454
5-(4-methylsulfanylphenyl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one
CID 53369857
1-(2,2-dimethyloxan-4-yl)-4-(7-methoxy-1,3-benzodioxol-5-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 71829206
(4R)-1-[(4R)-2,2-dimethyloxan-4-yl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 97425858
(7R)-7-(2,4,5-trimethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 42587083
(5R)-5-(1,5-dimethylpyrazol-4-yl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one
CID 95389574
(7S)-7-(5-bromo-2-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 42556194
(9S)-9-(7-methoxy-1,3-benzodioxol-5-yl)-8,9-dihydro-6H-[1,2,5]thiadiazolo[3,4-f]quinolin-7-one
CID 136811438

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one?
The IUPAC name of (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) is (5S)-5-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one.
What is the SMILES notation for (5S)-5-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one?
The canonical SMILES for (5S)-5-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one is COc1cc([C@@H]2SCC(=O)Nc3ccsc32)cc2c1OCCO2.
What is the InChIKey of (5S)-5-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one?
The InChIKey is GTGFYSMHBDYRNG-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H15NO4S2/c1-19-11-6-9(7-12-14(11)21-4-3-20-12)15-16-10(2-5-22-16)17-13(18)8-23-15/h2,5-7,15H,3-4,8H2,1H3,(H,17,18)/t15-/m0/s1.
What are the key properties of (5S)-5-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one?
(5S)-5-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one has a molecular weight of 349.43 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one is sourced from PubChem (CID 95388855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).