(2S)-2-(3-methylthiophen-2-yl)-1-[(2,4,5-trimethoxyphenyl)methyl]azepane

C21H29NO3S — CID 92878105

IUPAC(2S)-2-(3-methylthiophen-2-yl)-1-[(2,4,5-trimethoxyphenyl)methyl]azepane
SMILESCOc1cc(OC)c(OC)cc1CN1CCCCC[C@H]1c1sccc1C
InChIInChI=1S/C21H29NO3S/c1-15-9-11-26-21(15)17-8-6-5-7-10-22(17)14-16-12-19(24-3)20(25-4)13-18(16)23-2/h9,11-13,17H,5-8,10,14H2,1-4H3/t17-/m0/s1
InChIKeySQHMYRUIBKJHEV-KRWDZBQOSA-N
MW375.53 g/mol
LogP5.20
Rot. Bonds6

About (2S)-2-(3-methylthiophen-2-yl)-1-[(2,4,5-trimethoxyphenyl)methyl]azepane

(2S)-2-(3-methylthiophen-2-yl)-1-[(2,4,5-trimethoxyphenyl)methyl]azepane (PubChem CID 92878105) has the molecular formula C21H29NO3S and a molecular weight of 375.53 g/mol. Its IUPAC name is (2S)-2-(3-methylthiophen-2-yl)-1-[(2,4,5-trimethoxyphenyl)methyl]azepane.

Molecular Properties

Compound Name(2S)-2-(3-methylthiophen-2-yl)-1-[(2,4,5-trimethoxyphenyl)methyl]azepane
PubChem CID92878105
Molecular FormulaC21H29NO3S
Molecular Weight375.53 g/mol
Exact Mass375.19
IUPAC Name(2S)-2-(3-methylthiophen-2-yl)-1-[(2,4,5-trimethoxyphenyl)methyl]azepane
SMILESCOc1cc(OC)c(OC)cc1CN1CCCCC[C@H]1c1sccc1C
InChIInChI=1S/C21H29NO3S/c1-15-9-11-26-21(15)17-8-6-5-7-10-22(17)14-16-12-19(24-3)20(25-4)13-18(16)23-2/h9,11-13,17H,5-8,10,14H2,1-4H3/t17-/m0/s1
InChIKeySQHMYRUIBKJHEV-KRWDZBQOSA-N
XLogP5.20
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.53
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2S)-2-(3-methylthiophen-2-yl)-1-[(2,4,5-trimethoxyphenyl)methyl]azepane with MolForge

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Related Compounds

(2R)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(3-methylthiophen-2-yl)azepane
CID 92878033
3-[(2R)-1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-2-yl]pyridine
CID 872916
(2R)-1-[(2,4-dimethoxyphenyl)methyl]-2-thiophen-2-ylazepane
CID 92878118
3-[(2S)-1-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-yl]-1,2-oxazole
CID 154794045
1-[(2,4-dimethoxyphenyl)methyl]-2-(5-methylthiophen-2-yl)azepane
CID 46366535
1-ethylsulfonyl-2-(3-methylthiophen-2-yl)azepane
CID 53013040
2-[(2R)-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]pyrrolidin-2-yl]-1,3-thiazole
CID 99927338
1-[(2-methoxy-4,5-dimethylphenyl)methyl]piperidine-2-carboxylic acid
CID 3567372
(2R)-1-(4-methoxyphenyl)sulfonyl-2-(3-methylthiophen-2-yl)azepane
CID 92502814
5-[(2S)-1-[(2,4-dimethoxyphenyl)methyl]azepan-2-yl]-3-methyl-1,2-oxazole
CID 92554036
2,6-dimethoxy-4-[(2-thiophen-2-ylazepan-1-yl)methyl]phenol
CID 46366495
1-(3,4-dimethylphenyl)sulfonyl-2-(3-methylthiophen-2-yl)azepane
CID 22586818

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-methylthiophen-2-yl)-1-[(2,4,5-trimethoxyphenyl)methyl]azepane?
The IUPAC name of (2S)-2-(3-methylthiophen-2-yl)-1-[(2,4,5-trimethoxyphenyl)methyl]azepane (CID 92878105) is (2S)-2-(3-methylthiophen-2-yl)-1-[(2,4,5-trimethoxyphenyl)methyl]azepane.
What is the SMILES notation for (2S)-2-(3-methylthiophen-2-yl)-1-[(2,4,5-trimethoxyphenyl)methyl]azepane?
The canonical SMILES for (2S)-2-(3-methylthiophen-2-yl)-1-[(2,4,5-trimethoxyphenyl)methyl]azepane is COc1cc(OC)c(OC)cc1CN1CCCCC[C@H]1c1sccc1C.
What is the InChIKey of (2S)-2-(3-methylthiophen-2-yl)-1-[(2,4,5-trimethoxyphenyl)methyl]azepane?
The InChIKey is SQHMYRUIBKJHEV-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H29NO3S/c1-15-9-11-26-21(15)17-8-6-5-7-10-22(17)14-16-12-19(24-3)20(25-4)13-18(16)23-2/h9,11-13,17H,5-8,10,14H2,1-4H3/t17-/m0/s1.
What are the key properties of (2S)-2-(3-methylthiophen-2-yl)-1-[(2,4,5-trimethoxyphenyl)methyl]azepane?
(2S)-2-(3-methylthiophen-2-yl)-1-[(2,4,5-trimethoxyphenyl)methyl]azepane has a molecular weight of 375.53 g/mol, XLogP of 5.20, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-methylthiophen-2-yl)-1-[(2,4,5-trimethoxyphenyl)methyl]azepane is sourced from PubChem (CID 92878105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).