(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone

C17H26N2OS — CID 6467189

IUPAC(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCCC1CCc2sc(C(=O)N3CCCN(C)CC3)cc2C1
InChIInChI=1S/C17H26N2OS/c1-3-13-5-6-15-14(11-13)12-16(21-15)17(20)19-8-4-7-18(2)9-10-19/h12-13H,3-11H2,1-2H3
InChIKeyWLLJMBWXOJWYFA-UHFFFAOYSA-N
MW306.48 g/mol
LogP3.04
Rot. Bonds2

About (5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone

(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone (PubChem CID 6467189) has the molecular formula C17H26N2OS and a molecular weight of 306.48 g/mol. Its IUPAC name is (5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone
PubChem CID6467189
Molecular FormulaC17H26N2OS
Molecular Weight306.48 g/mol
Exact Mass306.18
IUPAC Name(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCCC1CCc2sc(C(=O)N3CCCN(C)CC3)cc2C1
InChIInChI=1S/C17H26N2OS/c1-3-13-5-6-15-14(11-13)12-16(21-15)17(20)19-8-4-7-18(2)9-10-19/h12-13H,3-11H2,1-2H3
InChIKeyWLLJMBWXOJWYFA-UHFFFAOYSA-N
XLogP3.04
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.48
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of (5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone (CID 6467189) is (5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for (5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for (5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone is CCC1CCc2sc(C(=O)N3CCCN(C)CC3)cc2C1.
What is the InChIKey of (5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone?
The InChIKey is WLLJMBWXOJWYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2OS/c1-3-13-5-6-15-14(11-13)12-16(21-15)17(20)19-8-4-7-18(2)9-10-19/h12-13H,3-11H2,1-2H3.
What are the key properties of (5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone?
(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone has a molecular weight of 306.48 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 6467189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).