(5S)-5-(6-chloro-4H-1,3-benzodioxin-8-yl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one

C15H12ClNO3S2 — CID 95390671

IUPAC(5S)-5-(6-chloro-4H-1,3-benzodioxin-8-yl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one
SMILESO=C1CS[C@@H](c2cc(Cl)cc3c2OCOC3)c2sccc2N1
InChIInChI=1S/C15H12ClNO3S2/c16-9-3-8-5-19-7-20-13(8)10(4-9)14-15-11(1-2-21-15)17-12(18)6-22-14/h1-4,14H,5-7H2,(H,17,18)/t14-/m0/s1
InChIKeyFKHUSSJLZNGWQU-AWEZNQCLSA-N
MW353.85 g/mol
LogP4.04
Rot. Bonds1

About (5S)-5-(6-chloro-4H-1,3-benzodioxin-8-yl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one

(5S)-5-(6-chloro-4H-1,3-benzodioxin-8-yl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one (PubChem CID 95390671) has the molecular formula C15H12ClNO3S2 and a molecular weight of 353.85 g/mol. Its IUPAC name is (5S)-5-(6-chloro-4H-1,3-benzodioxin-8-yl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one.

Molecular Properties

Compound Name(5S)-5-(6-chloro-4H-1,3-benzodioxin-8-yl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one
PubChem CID95390671
Molecular FormulaC15H12ClNO3S2
Molecular Weight353.85 g/mol
Exact Mass352.99
IUPAC Name(5S)-5-(6-chloro-4H-1,3-benzodioxin-8-yl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one
SMILESO=C1CS[C@@H](c2cc(Cl)cc3c2OCOC3)c2sccc2N1
InChIInChI=1S/C15H12ClNO3S2/c16-9-3-8-5-19-7-20-13(8)10(4-9)14-15-11(1-2-21-15)17-12(18)6-22-14/h1-4,14H,5-7H2,(H,17,18)/t14-/m0/s1
InChIKeyFKHUSSJLZNGWQU-AWEZNQCLSA-N
XLogP4.04
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-4-(6-chloro-4H-1,3-benzodioxin-8-yl)-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 96557980
(5R)-5-(1,3-benzodioxol-5-yl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one
CID 95389686
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(5R)-5-(1,5-dimethylpyrazol-4-yl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one
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(5R)-5-thiophen-3-yl-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one
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(5S)-5-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one
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2-(6-chloro-4H-1,3-benzodioxin-8-yl)-2,3-dihydrochromen-4-one
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5-(4-methylsulfanylphenyl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one
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(4S)-4-(6-chloro-4H-1,3-benzodioxin-8-yl)-1-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97425719
4-(6-chloro-4H-1,3-benzodioxin-8-yl)-1-(2,2-dimethyloxan-4-yl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
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8-bromo-6-chloro-4H-1,3-benzodioxine
CID 14520335
(5R)-5-(6-chloro-4H-1,3-benzodioxin-8-yl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 92517215

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(6-chloro-4H-1,3-benzodioxin-8-yl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one?
The IUPAC name of (5S)-5-(6-chloro-4H-1,3-benzodioxin-8-yl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one (CID 95390671) is (5S)-5-(6-chloro-4H-1,3-benzodioxin-8-yl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one.
What is the SMILES notation for (5S)-5-(6-chloro-4H-1,3-benzodioxin-8-yl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one?
The canonical SMILES for (5S)-5-(6-chloro-4H-1,3-benzodioxin-8-yl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one is O=C1CS[C@@H](c2cc(Cl)cc3c2OCOC3)c2sccc2N1.
What is the InChIKey of (5S)-5-(6-chloro-4H-1,3-benzodioxin-8-yl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one?
The InChIKey is FKHUSSJLZNGWQU-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H12ClNO3S2/c16-9-3-8-5-19-7-20-13(8)10(4-9)14-15-11(1-2-21-15)17-12(18)6-22-14/h1-4,14H,5-7H2,(H,17,18)/t14-/m0/s1.
What are the key properties of (5S)-5-(6-chloro-4H-1,3-benzodioxin-8-yl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one?
(5S)-5-(6-chloro-4H-1,3-benzodioxin-8-yl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one has a molecular weight of 353.85 g/mol, XLogP of 4.04, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(6-chloro-4H-1,3-benzodioxin-8-yl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one is sourced from PubChem (CID 95390671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).