5-[(7-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methyl]thiophene-2-carbonitrile

C12H16N2O2S2 — CID 119049388

IUPAC5-[(7-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methyl]thiophene-2-carbonitrile
SMILESCC1CCN(Cc2ccc(C#N)s2)CCS1(=O)=O
InChIInChI=1S/C12H16N2O2S2/c1-10-4-5-14(6-7-18(10,15)16)9-12-3-2-11(8-13)17-12/h2-3,10H,4-7,9H2,1H3
InChIKeyRHKPRRSHSJUGLV-UHFFFAOYSA-N
MW284.41 g/mol
LogP1.63
Rot. Bonds2

About 5-[(7-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methyl]thiophene-2-carbonitrile

5-[(7-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methyl]thiophene-2-carbonitrile (PubChem CID 119049388) has the molecular formula C12H16N2O2S2 and a molecular weight of 284.41 g/mol. Its IUPAC name is 5-[(7-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methyl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[(7-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methyl]thiophene-2-carbonitrile
PubChem CID119049388
Molecular FormulaC12H16N2O2S2
Molecular Weight284.41 g/mol
Exact Mass284.07
IUPAC Name5-[(7-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methyl]thiophene-2-carbonitrile
SMILESCC1CCN(Cc2ccc(C#N)s2)CCS1(=O)=O
InChIInChI=1S/C12H16N2O2S2/c1-10-4-5-14(6-7-18(10,15)16)9-12-3-2-11(8-13)17-12/h2-3,10H,4-7,9H2,1H3
InChIKeyRHKPRRSHSJUGLV-UHFFFAOYSA-N
XLogP1.63
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.41
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(7S)-7-methyl-4-(1,3-thiazol-5-ylmethyl)-1,4-thiazepane 1,1-dioxide
CID 129401951
(2S)-2-[1-[(5-cyanothiophen-2-yl)methyl]piperidin-4-yl]-N-cyclopropyl-2-hydroxyacetamide
CID 129490029
5-[[4-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]methyl]thiophene-2-carbonitrile
CID 154883654
2-[4-[(5-cyanothiophen-2-yl)methylamino]piperidin-1-yl]-N-methylacetamide
CID 115675555
(7S)-4-[[4-(2,2-difluoroethoxy)phenyl]methyl]-7-methyl-1,4-thiazepane 1,1-dioxide
CID 99835229
(7S)-4-[(6-cyclopropylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-7-methyl-1,4-thiazepane 1,1-dioxide
CID 129401969
4-methyl-1-[(5-methylthiophen-2-yl)methyl]piperidine
CID 71220628
3-[5-[[4-(methoxymethyl)piperidin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-amine
CID 63973525
1-[(5-prop-1-ynylthiophen-2-yl)methyl]pyrrolidine
CID 143305201
1-[(5-chlorothiophen-2-yl)methyl]piperidine-4-carbonitrile
CID 48940786
5-[[(3S)-3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidin-1-yl]methyl]thiophene-2-carbonitrile
CID 129400752
3-[5-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol
CID 77092150

Frequently Asked Questions

What is the IUPAC name of 5-[(7-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methyl]thiophene-2-carbonitrile?
The IUPAC name of 5-[(7-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methyl]thiophene-2-carbonitrile (CID 119049388) is 5-[(7-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methyl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[(7-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methyl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[(7-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methyl]thiophene-2-carbonitrile is CC1CCN(Cc2ccc(C#N)s2)CCS1(=O)=O.
What is the InChIKey of 5-[(7-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methyl]thiophene-2-carbonitrile?
The InChIKey is RHKPRRSHSJUGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S2/c1-10-4-5-14(6-7-18(10,15)16)9-12-3-2-11(8-13)17-12/h2-3,10H,4-7,9H2,1H3.
What are the key properties of 5-[(7-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methyl]thiophene-2-carbonitrile?
5-[(7-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methyl]thiophene-2-carbonitrile has a molecular weight of 284.41 g/mol, XLogP of 1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(7-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methyl]thiophene-2-carbonitrile is sourced from PubChem (CID 119049388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).