1-(5-chlorothiophen-2-yl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone

C13H18ClNOS2 — CID 107456966

IUPAC1-(5-chlorothiophen-2-yl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone
SMILESCC1(C)CCN(CC(=O)c2ccc(Cl)s2)CCS1
InChIInChI=1S/C13H18ClNOS2/c1-13(2)5-6-15(7-8-17-13)9-10(16)11-3-4-12(14)18-11/h3-4H,5-9H2,1-2H3
InChIKeyOVSUMYJNMMQRPQ-UHFFFAOYSA-N
MW303.88 g/mol
LogP3.80
Rot. Bonds3

About 1-(5-chlorothiophen-2-yl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone

1-(5-chlorothiophen-2-yl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone (PubChem CID 107456966) has the molecular formula C13H18ClNOS2 and a molecular weight of 303.88 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone
PubChem CID107456966
Molecular FormulaC13H18ClNOS2
Molecular Weight303.88 g/mol
Exact Mass303.05
IUPAC Name1-(5-chlorothiophen-2-yl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone
SMILESCC1(C)CCN(CC(=O)c2ccc(Cl)s2)CCS1
InChIInChI=1S/C13H18ClNOS2/c1-13(2)5-6-15(7-8-17-13)9-10(16)11-3-4-12(14)18-11/h3-4H,5-9H2,1-2H3
InChIKeyOVSUMYJNMMQRPQ-UHFFFAOYSA-N
XLogP3.80
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.88
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-difluorophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone
CID 107456968
1-(5-chlorothiophen-2-yl)-2-(4-propan-2-ylpiperazin-1-yl)ethanone
CID 43797238
1-(5-chlorothiophen-2-yl)-2-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 43228349
2-(7,7-dimethyl-1,4-thiazepan-4-yl)-1-(1H-pyrrol-2-yl)ethanone
CID 107456944
1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-4,4-dimethylpiperidine-2,6-dione
CID 55156736
1-(5-chlorothiophen-2-yl)-2-(4-propylpiperidin-1-yl)ethanone
CID 62205766
1-(3-bromophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone
CID 107456818
1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-N-methylpiperidine-4-carboxamide
CID 62037332
1-(2,3-dihydro-1H-inden-5-yl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone
CID 107456799
1-(5-chlorothiophen-2-yl)-2-(4-cyclopentylpiperazin-1-yl)ethanone
CID 62369289
1-(5-chlorothiophen-2-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 43228277
1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-methylimidazolidin-2-one
CID 62491856

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone?
The IUPAC name of 1-(5-chlorothiophen-2-yl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone (CID 107456966) is 1-(5-chlorothiophen-2-yl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone is CC1(C)CCN(CC(=O)c2ccc(Cl)s2)CCS1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone?
The InChIKey is OVSUMYJNMMQRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNOS2/c1-13(2)5-6-15(7-8-17-13)9-10(16)11-3-4-12(14)18-11/h3-4H,5-9H2,1-2H3.
What are the key properties of 1-(5-chlorothiophen-2-yl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone?
1-(5-chlorothiophen-2-yl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone has a molecular weight of 303.88 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone is sourced from PubChem (CID 107456966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).