[2-[[2-methyl-4-(methylaminomethyl)-4,6,7,8-tetrahydrothieno[3,2-c]oxepin-6-yl]methyl]-4,6,7,8-tetrahydrothieno[3,2-c]oxepin-4-yl]methanamine

C21H30N2O2S2 — CID 155207288

IUPAC[2-[[2-methyl-4-(methylaminomethyl)-4,6,7,8-tetrahydrothieno[3,2-c]oxepin-6-yl]methyl]-4,6,7,8-tetrahydrothieno[3,2-c]oxepin-4-yl]methanamine
SMILESCNCC1OC(Cc2cc3c(s2)CCCOC3CN)CCc2sc(C)cc21
InChIInChI=1S/C21H30N2O2S2/c1-13-8-16-19(12-23-2)25-14(5-6-21(16)26-13)9-15-10-17-18(11-22)24-7-3-4-20(17)27-15/h8,10,14,18-19,23H,3-7,9,11-12,22H2,1-2H3
InChIKeyXYKNNUVQZWSTBL-UHFFFAOYSA-N
MW406.62 g/mol
LogP3.92
Rot. Bonds5

About [2-[[2-methyl-4-(methylaminomethyl)-4,6,7,8-tetrahydrothieno[3,2-c]oxepin-6-yl]methyl]-4,6,7,8-tetrahydrothieno[3,2-c]oxepin-4-yl]methanamine

[2-[[2-methyl-4-(methylaminomethyl)-4,6,7,8-tetrahydrothieno[3,2-c]oxepin-6-yl]methyl]-4,6,7,8-tetrahydrothieno[3,2-c]oxepin-4-yl]methanamine (PubChem CID 155207288) has the molecular formula C21H30N2O2S2 and a molecular weight of 406.62 g/mol. Its IUPAC name is [2-[[2-methyl-4-(methylaminomethyl)-4,6,7,8-tetrahydrothieno[3,2-c]oxepin-6-yl]methyl]-4,6,7,8-tetrahydrothieno[3,2-c]oxepin-4-yl]methanamine.

Molecular Properties

Compound Name[2-[[2-methyl-4-(methylaminomethyl)-4,6,7,8-tetrahydrothieno[3,2-c]oxepin-6-yl]methyl]-4,6,7,8-tetrahydrothieno[3,2-c]oxepin-4-yl]methanamine
PubChem CID155207288
Molecular FormulaC21H30N2O2S2
Molecular Weight406.62 g/mol
Exact Mass406.17
IUPAC Name[2-[[2-methyl-4-(methylaminomethyl)-4,6,7,8-tetrahydrothieno[3,2-c]oxepin-6-yl]methyl]-4,6,7,8-tetrahydrothieno[3,2-c]oxepin-4-yl]methanamine
SMILESCNCC1OC(Cc2cc3c(s2)CCCOC3CN)CCc2sc(C)cc21
InChIInChI=1S/C21H30N2O2S2/c1-13-8-16-19(12-23-2)25-14(5-6-21(16)26-13)9-15-10-17-18(11-22)24-7-3-4-20(17)27-15/h8,10,14,18-19,23H,3-7,9,11-12,22H2,1-2H3
InChIKeyXYKNNUVQZWSTBL-UHFFFAOYSA-N
XLogP3.92
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.62
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-[[2-methyl-4-(methylaminomethyl)-4,6,7,8-tetrahydrothieno[3,2-c]oxepin-6-yl]methyl]-4,6,7,8-tetrahydrothieno[3,2-c]oxepin-4-yl]methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[[2-methyl-4-(methylaminomethyl)-4,6,7,8-tetrahydrothieno[3,2-c]oxepin-6-yl]methyl]-4,6,7,8-tetrahydrothieno[3,2-c]oxepin-4-yl]methanamine?
The IUPAC name of [2-[[2-methyl-4-(methylaminomethyl)-4,6,7,8-tetrahydrothieno[3,2-c]oxepin-6-yl]methyl]-4,6,7,8-tetrahydrothieno[3,2-c]oxepin-4-yl]methanamine (CID 155207288) is [2-[[2-methyl-4-(methylaminomethyl)-4,6,7,8-tetrahydrothieno[3,2-c]oxepin-6-yl]methyl]-4,6,7,8-tetrahydrothieno[3,2-c]oxepin-4-yl]methanamine.
What is the SMILES notation for [2-[[2-methyl-4-(methylaminomethyl)-4,6,7,8-tetrahydrothieno[3,2-c]oxepin-6-yl]methyl]-4,6,7,8-tetrahydrothieno[3,2-c]oxepin-4-yl]methanamine?
The canonical SMILES for [2-[[2-methyl-4-(methylaminomethyl)-4,6,7,8-tetrahydrothieno[3,2-c]oxepin-6-yl]methyl]-4,6,7,8-tetrahydrothieno[3,2-c]oxepin-4-yl]methanamine is CNCC1OC(Cc2cc3c(s2)CCCOC3CN)CCc2sc(C)cc21.
What is the InChIKey of [2-[[2-methyl-4-(methylaminomethyl)-4,6,7,8-tetrahydrothieno[3,2-c]oxepin-6-yl]methyl]-4,6,7,8-tetrahydrothieno[3,2-c]oxepin-4-yl]methanamine?
The InChIKey is XYKNNUVQZWSTBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O2S2/c1-13-8-16-19(12-23-2)25-14(5-6-21(16)26-13)9-15-10-17-18(11-22)24-7-3-4-20(17)27-15/h8,10,14,18-19,23H,3-7,9,11-12,22H2,1-2H3.
What are the key properties of [2-[[2-methyl-4-(methylaminomethyl)-4,6,7,8-tetrahydrothieno[3,2-c]oxepin-6-yl]methyl]-4,6,7,8-tetrahydrothieno[3,2-c]oxepin-4-yl]methanamine?
[2-[[2-methyl-4-(methylaminomethyl)-4,6,7,8-tetrahydrothieno[3,2-c]oxepin-6-yl]methyl]-4,6,7,8-tetrahydrothieno[3,2-c]oxepin-4-yl]methanamine has a molecular weight of 406.62 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-methyl-4-(methylaminomethyl)-4,6,7,8-tetrahydrothieno[3,2-c]oxepin-6-yl]methyl]-4,6,7,8-tetrahydrothieno[3,2-c]oxepin-4-yl]methanamine is sourced from PubChem (CID 155207288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).