methyl 4-[(5S)-2-oxo-1,5-dihydrothieno[3,2-e][1,4]thiazepin-5-yl]benzoate

C15H13NO3S2 — CID 95390409

IUPACmethyl 4-[(5S)-2-oxo-1,5-dihydrothieno[3,2-e][1,4]thiazepin-5-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2SCC(=O)Nc3ccsc32)cc1
InChIInChI=1S/C15H13NO3S2/c1-19-15(18)10-4-2-9(3-5-10)13-14-11(6-7-20-14)16-12(17)8-21-13/h2-7,13H,8H2,1H3,(H,16,17)/t13-/m0/s1
InChIKeyIGEYARBXXOARIC-ZDUSSCGKSA-N
MW319.41 g/mol
LogP3.31
Rot. Bonds2

About methyl 4-[(5S)-2-oxo-1,5-dihydrothieno[3,2-e][1,4]thiazepin-5-yl]benzoate

methyl 4-[(5S)-2-oxo-1,5-dihydrothieno[3,2-e][1,4]thiazepin-5-yl]benzoate (PubChem CID 95390409) has the molecular formula C15H13NO3S2 and a molecular weight of 319.41 g/mol. Its IUPAC name is methyl 4-[(5S)-2-oxo-1,5-dihydrothieno[3,2-e][1,4]thiazepin-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(5S)-2-oxo-1,5-dihydrothieno[3,2-e][1,4]thiazepin-5-yl]benzoate
PubChem CID95390409
Molecular FormulaC15H13NO3S2
Molecular Weight319.41 g/mol
Exact Mass319.03
IUPAC Namemethyl 4-[(5S)-2-oxo-1,5-dihydrothieno[3,2-e][1,4]thiazepin-5-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2SCC(=O)Nc3ccsc32)cc1
InChIInChI=1S/C15H13NO3S2/c1-19-15(18)10-4-2-9(3-5-10)13-14-11(6-7-20-14)16-12(17)8-21-13/h2-7,13H,8H2,1H3,(H,16,17)/t13-/m0/s1
InChIKeyIGEYARBXXOARIC-ZDUSSCGKSA-N
XLogP3.31
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(5S)-2-oxo-1,5-dihydrothieno[3,2-e][1,4]thiazepin-5-yl]benzoate with MolForge

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Related Compounds

methyl 4-[(5R)-2-oxo-1,5-dihydrothieno[3,2-e][1,4]thiazepin-5-yl]benzoate
CID 95390408
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
methyl 4-(4-oxo-1,3-thiazolidin-2-yl)benzoate
CID 3119561
methyl 4-[(4R)-1-cyclopentyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl]benzoate
CID 136854160
(5R)-5-(1,5-dimethylpyrazol-4-yl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one
CID 95389574
methyl 4-[(2R)-5-oxopyrrolidin-2-yl]benzoate
CID 164666440
methyl 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate
CID 9451992
methyl 4-(8-azabicyclo[3.2.1]octan-3-yl)benzoate
CID 24904224
methyl 4-[3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridin-7-yl]benzoate
CID 50811476
methyl 4-[(4S,6S)-3,6-dimethyl-7-oxo-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-4-yl]benzoate
CID 135701666
methyl 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-8-carboxylate
CID 115098811

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5S)-2-oxo-1,5-dihydrothieno[3,2-e][1,4]thiazepin-5-yl]benzoate?
The IUPAC name of methyl 4-[(5S)-2-oxo-1,5-dihydrothieno[3,2-e][1,4]thiazepin-5-yl]benzoate (CID 95390409) is methyl 4-[(5S)-2-oxo-1,5-dihydrothieno[3,2-e][1,4]thiazepin-5-yl]benzoate.
What is the SMILES notation for methyl 4-[(5S)-2-oxo-1,5-dihydrothieno[3,2-e][1,4]thiazepin-5-yl]benzoate?
The canonical SMILES for methyl 4-[(5S)-2-oxo-1,5-dihydrothieno[3,2-e][1,4]thiazepin-5-yl]benzoate is COC(=O)c1ccc([C@@H]2SCC(=O)Nc3ccsc32)cc1.
What is the InChIKey of methyl 4-[(5S)-2-oxo-1,5-dihydrothieno[3,2-e][1,4]thiazepin-5-yl]benzoate?
The InChIKey is IGEYARBXXOARIC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H13NO3S2/c1-19-15(18)10-4-2-9(3-5-10)13-14-11(6-7-20-14)16-12(17)8-21-13/h2-7,13H,8H2,1H3,(H,16,17)/t13-/m0/s1.
What are the key properties of methyl 4-[(5S)-2-oxo-1,5-dihydrothieno[3,2-e][1,4]thiazepin-5-yl]benzoate?
methyl 4-[(5S)-2-oxo-1,5-dihydrothieno[3,2-e][1,4]thiazepin-5-yl]benzoate has a molecular weight of 319.41 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5S)-2-oxo-1,5-dihydrothieno[3,2-e][1,4]thiazepin-5-yl]benzoate is sourced from PubChem (CID 95390409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).