furan-2-ylmethyl 6-oxo-5-(2-oxo-2-pyrrolidin-1-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxylate

C25H22N2O5S — CID 46350364

IUPACfuran-2-ylmethyl 6-oxo-5-(2-oxo-2-pyrrolidin-1-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxylate
SMILESO=C(OCc1ccco1)c1ccc2c(c1)N(CC(=O)N1CCCC1)C(=O)c1ccccc1S2
InChIInChI=1S/C25H22N2O5S/c28-23(26-11-3-4-12-26)15-27-20-14-17(25(30)32-16-18-6-5-13-31-18)9-10-22(20)33-21-8-2-1-7-19(21)24(27)29/h1-2,5-10,13-14H,3-4,11-12,15-16H2
InChIKeyAWRXNDOKYBUMNC-UHFFFAOYSA-N
MW462.53 g/mol
LogP4.37
Rot. Bonds5

About furan-2-ylmethyl 6-oxo-5-(2-oxo-2-pyrrolidin-1-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxylate

furan-2-ylmethyl 6-oxo-5-(2-oxo-2-pyrrolidin-1-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxylate (PubChem CID 46350364) has the molecular formula C25H22N2O5S and a molecular weight of 462.53 g/mol. Its IUPAC name is furan-2-ylmethyl 6-oxo-5-(2-oxo-2-pyrrolidin-1-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxylate.

Molecular Properties

Compound Namefuran-2-ylmethyl 6-oxo-5-(2-oxo-2-pyrrolidin-1-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxylate
PubChem CID46350364
Molecular FormulaC25H22N2O5S
Molecular Weight462.53 g/mol
Exact Mass462.12
IUPAC Namefuran-2-ylmethyl 6-oxo-5-(2-oxo-2-pyrrolidin-1-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxylate
SMILESO=C(OCc1ccco1)c1ccc2c(c1)N(CC(=O)N1CCCC1)C(=O)c1ccccc1S2
InChIInChI=1S/C25H22N2O5S/c28-23(26-11-3-4-12-26)15-27-20-14-17(25(30)32-16-18-6-5-13-31-18)9-10-22(20)33-21-8-2-1-7-19(21)24(27)29/h1-2,5-10,13-14H,3-4,11-12,15-16H2
InChIKeyAWRXNDOKYBUMNC-UHFFFAOYSA-N
XLogP4.37
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze furan-2-ylmethyl 6-oxo-5-(2-oxo-2-pyrrolidin-1-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 5-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate
CID 92751597
(2-oxo-2-pyrrolidin-1-ylethyl) 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 2491106
ethyl 5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate
CID 50799514
5-[(2-chlorophenyl)methyl]-3-(piperidine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one
CID 5204553
oxolan-2-ylmethyl 5-[2-(diethylamino)-2-oxoethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate
CID 50799557
5-[(2-methylphenyl)methyl]-3-(pyrrolidine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one
CID 3666829
N-(furan-2-ylmethyl)-5-methyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 4668742
methyl 5-[2-(4-methoxyanilino)-2-oxoethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate
CID 22575476
furan-2-ylmethyl 5-[(4-cyanophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxylate
CID 46283198
furan-2-ylmethyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2683146
(3-methyl-1,2-oxazol-5-yl)methyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 18099878
2-benzylidene-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-benzothiazin-3-one
CID 4215951

Frequently Asked Questions

What is the IUPAC name of furan-2-ylmethyl 6-oxo-5-(2-oxo-2-pyrrolidin-1-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxylate?
The IUPAC name of furan-2-ylmethyl 6-oxo-5-(2-oxo-2-pyrrolidin-1-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxylate (CID 46350364) is furan-2-ylmethyl 6-oxo-5-(2-oxo-2-pyrrolidin-1-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxylate.
What is the SMILES notation for furan-2-ylmethyl 6-oxo-5-(2-oxo-2-pyrrolidin-1-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxylate?
The canonical SMILES for furan-2-ylmethyl 6-oxo-5-(2-oxo-2-pyrrolidin-1-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxylate is O=C(OCc1ccco1)c1ccc2c(c1)N(CC(=O)N1CCCC1)C(=O)c1ccccc1S2.
What is the InChIKey of furan-2-ylmethyl 6-oxo-5-(2-oxo-2-pyrrolidin-1-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxylate?
The InChIKey is AWRXNDOKYBUMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O5S/c28-23(26-11-3-4-12-26)15-27-20-14-17(25(30)32-16-18-6-5-13-31-18)9-10-22(20)33-21-8-2-1-7-19(21)24(27)29/h1-2,5-10,13-14H,3-4,11-12,15-16H2.
What are the key properties of furan-2-ylmethyl 6-oxo-5-(2-oxo-2-pyrrolidin-1-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxylate?
furan-2-ylmethyl 6-oxo-5-(2-oxo-2-pyrrolidin-1-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxylate has a molecular weight of 462.53 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for furan-2-ylmethyl 6-oxo-5-(2-oxo-2-pyrrolidin-1-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxylate is sourced from PubChem (CID 46350364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).