1-[(3R)-3-cyclopropyl-1,1-dioxo-1,4-thiazepan-4-yl]-2-(3,5-dimethylthiophen-2-yl)ethanone

C16H23NO3S2 — CID 164637025

IUPAC1-[(3R)-3-cyclopropyl-1,1-dioxo-1,4-thiazepan-4-yl]-2-(3,5-dimethylthiophen-2-yl)ethanone
SMILESCc1cc(C)c(CC(=O)N2CCCS(=O)(=O)C[C@H]2C2CC2)s1
InChIInChI=1S/C16H23NO3S2/c1-11-8-12(2)21-15(11)9-16(18)17-6-3-7-22(19,20)10-14(17)13-4-5-13/h8,13-14H,3-7,9-10H2,1-2H3/t14-/m0/s1
InChIKeyZJLHBQFBZKWONU-AWEZNQCLSA-N
MW341.50 g/mol
LogP2.33
Rot. Bonds3

About 1-[(3R)-3-cyclopropyl-1,1-dioxo-1,4-thiazepan-4-yl]-2-(3,5-dimethylthiophen-2-yl)ethanone

1-[(3R)-3-cyclopropyl-1,1-dioxo-1,4-thiazepan-4-yl]-2-(3,5-dimethylthiophen-2-yl)ethanone (PubChem CID 164637025) has the molecular formula C16H23NO3S2 and a molecular weight of 341.50 g/mol. Its IUPAC name is 1-[(3R)-3-cyclopropyl-1,1-dioxo-1,4-thiazepan-4-yl]-2-(3,5-dimethylthiophen-2-yl)ethanone.

Molecular Properties

Compound Name1-[(3R)-3-cyclopropyl-1,1-dioxo-1,4-thiazepan-4-yl]-2-(3,5-dimethylthiophen-2-yl)ethanone
PubChem CID164637025
Molecular FormulaC16H23NO3S2
Molecular Weight341.50 g/mol
Exact Mass341.11
IUPAC Name1-[(3R)-3-cyclopropyl-1,1-dioxo-1,4-thiazepan-4-yl]-2-(3,5-dimethylthiophen-2-yl)ethanone
SMILESCc1cc(C)c(CC(=O)N2CCCS(=O)(=O)C[C@H]2C2CC2)s1
InChIInChI=1S/C16H23NO3S2/c1-11-8-12(2)21-15(11)9-16(18)17-6-3-7-22(19,20)10-14(17)13-4-5-13/h8,13-14H,3-7,9-10H2,1-2H3/t14-/m0/s1
InChIKeyZJLHBQFBZKWONU-AWEZNQCLSA-N
XLogP2.33
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-cyclopropyl-1,1-dioxo-1,4-thiazepan-4-yl]-2-(3,5-dimethylthiophen-2-yl)ethanone?
The IUPAC name of 1-[(3R)-3-cyclopropyl-1,1-dioxo-1,4-thiazepan-4-yl]-2-(3,5-dimethylthiophen-2-yl)ethanone (CID 164637025) is 1-[(3R)-3-cyclopropyl-1,1-dioxo-1,4-thiazepan-4-yl]-2-(3,5-dimethylthiophen-2-yl)ethanone.
What is the SMILES notation for 1-[(3R)-3-cyclopropyl-1,1-dioxo-1,4-thiazepan-4-yl]-2-(3,5-dimethylthiophen-2-yl)ethanone?
The canonical SMILES for 1-[(3R)-3-cyclopropyl-1,1-dioxo-1,4-thiazepan-4-yl]-2-(3,5-dimethylthiophen-2-yl)ethanone is Cc1cc(C)c(CC(=O)N2CCCS(=O)(=O)C[C@H]2C2CC2)s1.
What is the InChIKey of 1-[(3R)-3-cyclopropyl-1,1-dioxo-1,4-thiazepan-4-yl]-2-(3,5-dimethylthiophen-2-yl)ethanone?
The InChIKey is ZJLHBQFBZKWONU-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H23NO3S2/c1-11-8-12(2)21-15(11)9-16(18)17-6-3-7-22(19,20)10-14(17)13-4-5-13/h8,13-14H,3-7,9-10H2,1-2H3/t14-/m0/s1.
What are the key properties of 1-[(3R)-3-cyclopropyl-1,1-dioxo-1,4-thiazepan-4-yl]-2-(3,5-dimethylthiophen-2-yl)ethanone?
1-[(3R)-3-cyclopropyl-1,1-dioxo-1,4-thiazepan-4-yl]-2-(3,5-dimethylthiophen-2-yl)ethanone has a molecular weight of 341.50 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-cyclopropyl-1,1-dioxo-1,4-thiazepan-4-yl]-2-(3,5-dimethylthiophen-2-yl)ethanone is sourced from PubChem (CID 164637025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).