3,4-dihydro-2H-1,5-benzothiazepin-5-yl-[(3S)-1,1-dioxothiolan-3-yl]methanone

C14H17NO3S2 — CID 95235125

IUPAC3,4-dihydro-2H-1,5-benzothiazepin-5-yl-[(3S)-1,1-dioxothiolan-3-yl]methanone
SMILESO=C([C@@H]1CCS(=O)(=O)C1)N1CCCSc2ccccc21
InChIInChI=1S/C14H17NO3S2/c16-14(11-6-9-20(17,18)10-11)15-7-3-8-19-13-5-2-1-4-12(13)15/h1-2,4-5,11H,3,6-10H2/t11-/m1/s1
InChIKeyZSUWWOOHXYEPTI-LLVKDONJSA-N
MW311.43 g/mol
LogP1.95
Rot. Bonds1

About 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-[(3S)-1,1-dioxothiolan-3-yl]methanone

3,4-dihydro-2H-1,5-benzothiazepin-5-yl-[(3S)-1,1-dioxothiolan-3-yl]methanone (PubChem CID 95235125) has the molecular formula C14H17NO3S2 and a molecular weight of 311.43 g/mol. Its IUPAC name is 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-[(3S)-1,1-dioxothiolan-3-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-2H-1,5-benzothiazepin-5-yl-[(3S)-1,1-dioxothiolan-3-yl]methanone
PubChem CID95235125
Molecular FormulaC14H17NO3S2
Molecular Weight311.43 g/mol
Exact Mass311.06
IUPAC Name3,4-dihydro-2H-1,5-benzothiazepin-5-yl-[(3S)-1,1-dioxothiolan-3-yl]methanone
SMILESO=C([C@@H]1CCS(=O)(=O)C1)N1CCCSc2ccccc21
InChIInChI=1S/C14H17NO3S2/c16-14(11-6-9-20(17,18)10-11)15-7-3-8-19-13-5-2-1-4-12(13)15/h1-2,4-5,11H,3,6-10H2/t11-/m1/s1
InChIKeyZSUWWOOHXYEPTI-LLVKDONJSA-N
XLogP1.95
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-dihydro-2H-quinolin-1-yl-(1,1-dioxothian-3-yl)methanone
CID 110857121
(1,1-dioxothiolan-3-yl)-(4-hydroxyimino-2,3-dihydroquinolin-1-yl)methanone
CID 77050054
3,4-dihydro-2H-1,5-benzothiazepin-5-yl-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]methanone
CID 18189913
3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone
CID 17474178
1-[4-(2,3-dihydro-1,4-benzothiazine-4-carbonyl)piperidin-1-yl]ethanone
CID 110742076
1-(2,3,4,5-tetrahydro-1,6-benzothiazocin-6-yl)ethanone
CID 10353467
3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(3-methyloxolan-2-yl)methanone
CID 71846914
3,4-dihydro-2H-1,5-benzothiazepin-5-yl-[(3S)-1-(thiophene-2-carbonyl)piperidin-3-yl]methanone
CID 30788085
3,4-dihydro-2H-1,5-benzothiazepin-5-yl-[(3R)-1-(thiophene-2-carbonyl)piperidin-3-yl]methanone
CID 30788083
3,4-dihydro-2H-1,5-benzothiazepin-5-yl-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]methanone
CID 37006753
(2-aminocyclopentyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone
CID 64823254
N-cyclopentyl-2-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 31320614

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-[(3S)-1,1-dioxothiolan-3-yl]methanone?
The IUPAC name of 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-[(3S)-1,1-dioxothiolan-3-yl]methanone (CID 95235125) is 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-[(3S)-1,1-dioxothiolan-3-yl]methanone.
What is the SMILES notation for 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-[(3S)-1,1-dioxothiolan-3-yl]methanone?
The canonical SMILES for 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-[(3S)-1,1-dioxothiolan-3-yl]methanone is O=C([C@@H]1CCS(=O)(=O)C1)N1CCCSc2ccccc21.
What is the InChIKey of 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-[(3S)-1,1-dioxothiolan-3-yl]methanone?
The InChIKey is ZSUWWOOHXYEPTI-LLVKDONJSA-N. The full InChI is InChI=1S/C14H17NO3S2/c16-14(11-6-9-20(17,18)10-11)15-7-3-8-19-13-5-2-1-4-12(13)15/h1-2,4-5,11H,3,6-10H2/t11-/m1/s1.
What are the key properties of 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-[(3S)-1,1-dioxothiolan-3-yl]methanone?
3,4-dihydro-2H-1,5-benzothiazepin-5-yl-[(3S)-1,1-dioxothiolan-3-yl]methanone has a molecular weight of 311.43 g/mol, XLogP of 1.95, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-[(3S)-1,1-dioxothiolan-3-yl]methanone is sourced from PubChem (CID 95235125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).