6-[(1,1-dioxothiolan-2-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one

C14H20N2O4S — CID 23554710

IUPAC6-[(1,1-dioxothiolan-2-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one
SMILESCNC1C(=O)N(CC2CCCS2(=O)=O)CCc2ccoc21
InChIInChI=1S/C14H20N2O4S/c1-15-12-13-10(5-7-20-13)4-6-16(14(12)17)9-11-3-2-8-21(11,18)19/h5,7,11-12,15H,2-4,6,8-9H2,1H3
InChIKeyBDQKXZMOAZVQOJ-UHFFFAOYSA-N
MW312.39 g/mol
LogP0.50
Rot. Bonds3

About 6-[(1,1-dioxothiolan-2-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one

6-[(1,1-dioxothiolan-2-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one (PubChem CID 23554710) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 6-[(1,1-dioxothiolan-2-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one.

Molecular Properties

Compound Name6-[(1,1-dioxothiolan-2-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one
PubChem CID23554710
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name6-[(1,1-dioxothiolan-2-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one
SMILESCNC1C(=O)N(CC2CCCS2(=O)=O)CCc2ccoc21
InChIInChI=1S/C14H20N2O4S/c1-15-12-13-10(5-7-20-13)4-6-16(14(12)17)9-11-3-2-8-21(11,18)19/h5,7,11-12,15H,2-4,6,8-9H2,1H3
InChIKeyBDQKXZMOAZVQOJ-UHFFFAOYSA-N
XLogP0.50
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-[(1,1-dioxothiolan-2-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[(1,1-dioxothiolan-2-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one?
The IUPAC name of 6-[(1,1-dioxothiolan-2-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one (CID 23554710) is 6-[(1,1-dioxothiolan-2-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one.
What is the SMILES notation for 6-[(1,1-dioxothiolan-2-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one?
The canonical SMILES for 6-[(1,1-dioxothiolan-2-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one is CNC1C(=O)N(CC2CCCS2(=O)=O)CCc2ccoc21.
What is the InChIKey of 6-[(1,1-dioxothiolan-2-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one?
The InChIKey is BDQKXZMOAZVQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-15-12-13-10(5-7-20-13)4-6-16(14(12)17)9-11-3-2-8-21(11,18)19/h5,7,11-12,15H,2-4,6,8-9H2,1H3.
What are the key properties of 6-[(1,1-dioxothiolan-2-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one?
6-[(1,1-dioxothiolan-2-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one has a molecular weight of 312.39 g/mol, XLogP of 0.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1,1-dioxothiolan-2-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one is sourced from PubChem (CID 23554710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).