4-methyl-2-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)thiophen-3-amine

C15H15N3O2S — CID 114915428

IUPAC4-methyl-2-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)thiophen-3-amine
SMILESCc1csc(-c2nc3cc4c(cc3[nH]2)OCCCO4)c1N
InChIInChI=1S/C15H15N3O2S/c1-8-7-21-14(13(8)16)15-17-9-5-11-12(6-10(9)18-15)20-4-2-3-19-11/h5-7H,2-4,16H2,1H3,(H,17,18)
InChIKeyIDXOYKKMWYUDHR-UHFFFAOYSA-N
MW301.37 g/mol
LogP3.34
Rot. Bonds1

About 4-methyl-2-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)thiophen-3-amine

4-methyl-2-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)thiophen-3-amine (PubChem CID 114915428) has the molecular formula C15H15N3O2S and a molecular weight of 301.37 g/mol. Its IUPAC name is 4-methyl-2-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)thiophen-3-amine.

Molecular Properties

Compound Name4-methyl-2-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)thiophen-3-amine
PubChem CID114915428
Molecular FormulaC15H15N3O2S
Molecular Weight301.37 g/mol
Exact Mass301.09
IUPAC Name4-methyl-2-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)thiophen-3-amine
SMILESCc1csc(-c2nc3cc4c(cc3[nH]2)OCCCO4)c1N
InChIInChI=1S/C15H15N3O2S/c1-8-7-21-14(13(8)16)15-17-9-5-11-12(6-10(9)18-15)20-4-2-3-19-11/h5-7H,2-4,16H2,1H3,(H,17,18)
InChIKeyIDXOYKKMWYUDHR-UHFFFAOYSA-N
XLogP3.34
TPSA73.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-methylthiophen-3-amine
CID 114915474
2-methyl-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole
CID 18525449
2-(4-fluorophenyl)-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole
CID 43168735
3-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)thiophen-2-amine
CID 43114501
1-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)ethanamine
CID 43114491
3-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)-2-methylaniline
CID 62948735
2-(2-methyl-4-pyridinyl)-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazole
CID 106753298
2-pyrimidin-5-yl-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazole
CID 102922100
2-(6-methyl-2-pyridinyl)-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazole
CID 43349089
2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)-1,1,1-trifluoropropan-2-amine
CID 79797944
4-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)-2-methylphenol
CID 136751368
(1S)-1-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)ethanol
CID 66264284

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)thiophen-3-amine?
The IUPAC name of 4-methyl-2-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)thiophen-3-amine (CID 114915428) is 4-methyl-2-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)thiophen-3-amine.
What is the SMILES notation for 4-methyl-2-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)thiophen-3-amine?
The canonical SMILES for 4-methyl-2-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)thiophen-3-amine is Cc1csc(-c2nc3cc4c(cc3[nH]2)OCCCO4)c1N.
What is the InChIKey of 4-methyl-2-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)thiophen-3-amine?
The InChIKey is IDXOYKKMWYUDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S/c1-8-7-21-14(13(8)16)15-17-9-5-11-12(6-10(9)18-15)20-4-2-3-19-11/h5-7H,2-4,16H2,1H3,(H,17,18).
What are the key properties of 4-methyl-2-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)thiophen-3-amine?
4-methyl-2-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)thiophen-3-amine has a molecular weight of 301.37 g/mol, XLogP of 3.34, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)thiophen-3-amine is sourced from PubChem (CID 114915428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).