2-ethyl-N-[3'-(methylamino)spiro[1,3-dioxolane-2,6'-5,7-dihydro-4H-1-benzothiophene]-2'-yl]butanamide

C17H26N2O3S — CID 142873787

IUPAC2-ethyl-N-[3'-(methylamino)spiro[1,3-dioxolane-2,6'-5,7-dihydro-4H-1-benzothiophene]-2'-yl]butanamide
SMILESCCC(CC)C(=O)Nc1sc2c(c1NC)CCC1(C2)OCCO1
InChIInChI=1S/C17H26N2O3S/c1-4-11(5-2)15(20)19-16-14(18-3)12-6-7-17(10-13(12)23-16)21-8-9-22-17/h11,18H,4-10H2,1-3H3,(H,19,20)
InChIKeyPXMJNSUZADRGSC-UHFFFAOYSA-N
MW338.47 g/mol
LogP3.40
Rot. Bonds5

About 2-ethyl-N-[3'-(methylamino)spiro[1,3-dioxolane-2,6'-5,7-dihydro-4H-1-benzothiophene]-2'-yl]butanamide

2-ethyl-N-[3'-(methylamino)spiro[1,3-dioxolane-2,6'-5,7-dihydro-4H-1-benzothiophene]-2'-yl]butanamide (PubChem CID 142873787) has the molecular formula C17H26N2O3S and a molecular weight of 338.47 g/mol. Its IUPAC name is 2-ethyl-N-[3'-(methylamino)spiro[1,3-dioxolane-2,6'-5,7-dihydro-4H-1-benzothiophene]-2'-yl]butanamide.

Molecular Properties

Compound Name2-ethyl-N-[3'-(methylamino)spiro[1,3-dioxolane-2,6'-5,7-dihydro-4H-1-benzothiophene]-2'-yl]butanamide
PubChem CID142873787
Molecular FormulaC17H26N2O3S
Molecular Weight338.47 g/mol
Exact Mass338.17
IUPAC Name2-ethyl-N-[3'-(methylamino)spiro[1,3-dioxolane-2,6'-5,7-dihydro-4H-1-benzothiophene]-2'-yl]butanamide
SMILESCCC(CC)C(=O)Nc1sc2c(c1NC)CCC1(C2)OCCO1
InChIInChI=1S/C17H26N2O3S/c1-4-11(5-2)15(20)19-16-14(18-3)12-6-7-17(10-13(12)23-16)21-8-9-22-17/h11,18H,4-10H2,1-3H3,(H,19,20)
InChIKeyPXMJNSUZADRGSC-UHFFFAOYSA-N
XLogP3.40
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[3'-(methylamino)spiro[1,3-dioxolane-2,6'-5,7-dihydro-4H-1-benzothiophene]-2'-yl]butanamide?
The IUPAC name of 2-ethyl-N-[3'-(methylamino)spiro[1,3-dioxolane-2,6'-5,7-dihydro-4H-1-benzothiophene]-2'-yl]butanamide (CID 142873787) is 2-ethyl-N-[3'-(methylamino)spiro[1,3-dioxolane-2,6'-5,7-dihydro-4H-1-benzothiophene]-2'-yl]butanamide.
What is the SMILES notation for 2-ethyl-N-[3'-(methylamino)spiro[1,3-dioxolane-2,6'-5,7-dihydro-4H-1-benzothiophene]-2'-yl]butanamide?
The canonical SMILES for 2-ethyl-N-[3'-(methylamino)spiro[1,3-dioxolane-2,6'-5,7-dihydro-4H-1-benzothiophene]-2'-yl]butanamide is CCC(CC)C(=O)Nc1sc2c(c1NC)CCC1(C2)OCCO1.
What is the InChIKey of 2-ethyl-N-[3'-(methylamino)spiro[1,3-dioxolane-2,6'-5,7-dihydro-4H-1-benzothiophene]-2'-yl]butanamide?
The InChIKey is PXMJNSUZADRGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3S/c1-4-11(5-2)15(20)19-16-14(18-3)12-6-7-17(10-13(12)23-16)21-8-9-22-17/h11,18H,4-10H2,1-3H3,(H,19,20).
What are the key properties of 2-ethyl-N-[3'-(methylamino)spiro[1,3-dioxolane-2,6'-5,7-dihydro-4H-1-benzothiophene]-2'-yl]butanamide?
2-ethyl-N-[3'-(methylamino)spiro[1,3-dioxolane-2,6'-5,7-dihydro-4H-1-benzothiophene]-2'-yl]butanamide has a molecular weight of 338.47 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[3'-(methylamino)spiro[1,3-dioxolane-2,6'-5,7-dihydro-4H-1-benzothiophene]-2'-yl]butanamide is sourced from PubChem (CID 142873787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).