2-(thiophen-3-ylmethyl)-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole

C15H14N2O2S — CID 43168733

IUPAC2-(thiophen-3-ylmethyl)-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole
SMILESc1cc(Cc2nc3cc4c(cc3[nH]2)OCCCO4)cs1
InChIInChI=1S/C15H14N2O2S/c1-3-18-13-7-11-12(8-14(13)19-4-1)17-15(16-11)6-10-2-5-20-9-10/h2,5,7-9H,1,3-4,6H2,(H,16,17)
InChIKeyDTKFCEJHJZSGPL-UHFFFAOYSA-N
MW286.36 g/mol
LogP3.38
Rot. Bonds2

About 2-(thiophen-3-ylmethyl)-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole

2-(thiophen-3-ylmethyl)-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole (PubChem CID 43168733) has the molecular formula C15H14N2O2S and a molecular weight of 286.36 g/mol. Its IUPAC name is 2-(thiophen-3-ylmethyl)-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole.

Molecular Properties

Compound Name2-(thiophen-3-ylmethyl)-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole
PubChem CID43168733
Molecular FormulaC15H14N2O2S
Molecular Weight286.36 g/mol
Exact Mass286.08
IUPAC Name2-(thiophen-3-ylmethyl)-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole
SMILESc1cc(Cc2nc3cc4c(cc3[nH]2)OCCCO4)cs1
InChIInChI=1S/C15H14N2O2S/c1-3-18-13-7-11-12(8-14(13)19-4-1)17-15(16-11)6-10-2-5-20-9-10/h2,5,7-9H,1,3-4,6H2,(H,16,17)
InChIKeyDTKFCEJHJZSGPL-UHFFFAOYSA-N
XLogP3.38
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(thiophen-2-ylmethyl)-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazole
CID 39158392
3-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-ylmethyl)aniline
CID 65346593
6-methoxy-2-(thiophen-3-ylmethyl)-1H-benzimidazole
CID 65017413
2-methyl-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole
CID 18525449
N-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-ylmethyl)cyclopropanamine
CID 60834882
3-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)propanoic acid
CID 43114624
4,6-dimethyl-2-(thiophen-3-ylmethyl)-1H-benzimidazole
CID 82947484
2-[(2-fluorophenyl)methyl]-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazole
CID 43349059
6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-ylmethanamine;dihydrochloride
CID 167719364
1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole-2-carbaldehyde
CID 63771989
5-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)pentanoic acid
CID 43446742
2-(propan-2-yloxymethyl)-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazole
CID 112603016

Frequently Asked Questions

What is the IUPAC name of 2-(thiophen-3-ylmethyl)-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole?
The IUPAC name of 2-(thiophen-3-ylmethyl)-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole (CID 43168733) is 2-(thiophen-3-ylmethyl)-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole.
What is the SMILES notation for 2-(thiophen-3-ylmethyl)-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole?
The canonical SMILES for 2-(thiophen-3-ylmethyl)-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole is c1cc(Cc2nc3cc4c(cc3[nH]2)OCCCO4)cs1.
What is the InChIKey of 2-(thiophen-3-ylmethyl)-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole?
The InChIKey is DTKFCEJHJZSGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2S/c1-3-18-13-7-11-12(8-14(13)19-4-1)17-15(16-11)6-10-2-5-20-9-10/h2,5,7-9H,1,3-4,6H2,(H,16,17).
What are the key properties of 2-(thiophen-3-ylmethyl)-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole?
2-(thiophen-3-ylmethyl)-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole has a molecular weight of 286.36 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thiophen-3-ylmethyl)-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole is sourced from PubChem (CID 43168733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).