1-[1-benzothiophen-2-yl-(2,3-dimethoxyphenyl)methyl]-1,4-diazepane

C22H26N2O2S — CID 3815507

IUPAC1-[1-benzothiophen-2-yl-(2,3-dimethoxyphenyl)methyl]-1,4-diazepane
SMILESCOc1cccc(C(c2cc3ccccc3s2)N2CCCNCC2)c1OC
InChIInChI=1S/C22H26N2O2S/c1-25-18-9-5-8-17(22(18)26-2)21(24-13-6-11-23-12-14-24)20-15-16-7-3-4-10-19(16)27-20/h3-5,7-10,15,21,23H,6,11-14H2,1-2H3
InChIKeyCTHSEAONLYJWLK-UHFFFAOYSA-N
MW382.53 g/mol
LogP4.30
Rot. Bonds5

About 1-[1-benzothiophen-2-yl-(2,3-dimethoxyphenyl)methyl]-1,4-diazepane

1-[1-benzothiophen-2-yl-(2,3-dimethoxyphenyl)methyl]-1,4-diazepane (PubChem CID 3815507) has the molecular formula C22H26N2O2S and a molecular weight of 382.53 g/mol. Its IUPAC name is 1-[1-benzothiophen-2-yl-(2,3-dimethoxyphenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[1-benzothiophen-2-yl-(2,3-dimethoxyphenyl)methyl]-1,4-diazepane
PubChem CID3815507
Molecular FormulaC22H26N2O2S
Molecular Weight382.53 g/mol
Exact Mass382.17
IUPAC Name1-[1-benzothiophen-2-yl-(2,3-dimethoxyphenyl)methyl]-1,4-diazepane
SMILESCOc1cccc(C(c2cc3ccccc3s2)N2CCCNCC2)c1OC
InChIInChI=1S/C22H26N2O2S/c1-25-18-9-5-8-17(22(18)26-2)21(24-13-6-11-23-12-14-24)20-15-16-7-3-4-10-19(16)27-20/h3-5,7-10,15,21,23H,6,11-14H2,1-2H3
InChIKeyCTHSEAONLYJWLK-UHFFFAOYSA-N
XLogP4.30
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-benzothiophen-2-yl-(2-methoxyphenyl)methyl]piperazine
CID 3469669
1-[(2,3-dimethoxyphenyl)-(2,6-dimethoxyphenyl)methyl]-1,4-diazepane
CID 5159429
1-[1-benzothiophen-2-yl-(2,4-dimethoxyphenyl)methyl]piperazine
CID 3815031
1-[(5-bromo-2-methoxyphenyl)-(2,3-dimethoxyphenyl)methyl]-1,4-diazepane
CID 5158278
1-[naphthalen-1-yl-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
CID 3663776
4-[1,4-diazepan-1-yl-(2,3-dimethoxyphenyl)methyl]quinoline
CID 3750378
1-[(2,4-dichlorophenyl)-(2,3-dimethoxyphenyl)methyl]-1,4-diazepane
CID 3766292
1-[1-benzothiophen-2-yl-(2,3-dichlorophenyl)methyl]piperazine
CID 3742114
1-[(2,3-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]-1,4-diazepane
CID 3663774
1-[naphthalen-2-yl-(2,3,4-trimethoxyphenyl)methyl]-1,4-diazepane
CID 4296709
1-[(5-chloro-2-methoxyphenyl)-naphthalen-1-ylmethyl]-1,4-diazepane
CID 5134406
1-[(5-ethylthiophen-2-yl)-(2-methoxyphenyl)methyl]-1,4-diazepane
CID 3831048

Frequently Asked Questions

What is the IUPAC name of 1-[1-benzothiophen-2-yl-(2,3-dimethoxyphenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-[1-benzothiophen-2-yl-(2,3-dimethoxyphenyl)methyl]-1,4-diazepane (CID 3815507) is 1-[1-benzothiophen-2-yl-(2,3-dimethoxyphenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[1-benzothiophen-2-yl-(2,3-dimethoxyphenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[1-benzothiophen-2-yl-(2,3-dimethoxyphenyl)methyl]-1,4-diazepane is COc1cccc(C(c2cc3ccccc3s2)N2CCCNCC2)c1OC.
What is the InChIKey of 1-[1-benzothiophen-2-yl-(2,3-dimethoxyphenyl)methyl]-1,4-diazepane?
The InChIKey is CTHSEAONLYJWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2S/c1-25-18-9-5-8-17(22(18)26-2)21(24-13-6-11-23-12-14-24)20-15-16-7-3-4-10-19(16)27-20/h3-5,7-10,15,21,23H,6,11-14H2,1-2H3.
What are the key properties of 1-[1-benzothiophen-2-yl-(2,3-dimethoxyphenyl)methyl]-1,4-diazepane?
1-[1-benzothiophen-2-yl-(2,3-dimethoxyphenyl)methyl]-1,4-diazepane has a molecular weight of 382.53 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-benzothiophen-2-yl-(2,3-dimethoxyphenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 3815507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).