N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methyl-4H-thieno[3,2-b]pyrrole-5-carboxamide

C20H15F2N3O3S — CID 166526836

IUPACN-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methyl-4H-thieno[3,2-b]pyrrole-5-carboxamide
SMILESCN(C(=O)c1cc2sccc2[nH]1)C1COCc2[nH]c(=O)c3cc(F)c(F)cc3c21
InChIInChI=1S/C20H15F2N3O3S/c1-25(20(27)14-6-17-13(23-14)2-3-29-17)16-8-28-7-15-18(16)9-4-11(21)12(22)5-10(9)19(26)24-15/h2-6,16,23H,7-8H2,1H3,(H,24,26)
InChIKeyDXHBPTJLDSFXRU-UHFFFAOYSA-N
MW415.42 g/mol
LogP3.69
Rot. Bonds2

About N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methyl-4H-thieno[3,2-b]pyrrole-5-carboxamide

N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methyl-4H-thieno[3,2-b]pyrrole-5-carboxamide (PubChem CID 166526836) has the molecular formula C20H15F2N3O3S and a molecular weight of 415.42 g/mol. Its IUPAC name is N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methyl-4H-thieno[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

Compound NameN-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methyl-4H-thieno[3,2-b]pyrrole-5-carboxamide
PubChem CID166526836
Molecular FormulaC20H15F2N3O3S
Molecular Weight415.42 g/mol
Exact Mass415.08
IUPAC NameN-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methyl-4H-thieno[3,2-b]pyrrole-5-carboxamide
SMILESCN(C(=O)c1cc2sccc2[nH]1)C1COCc2[nH]c(=O)c3cc(F)c(F)cc3c21
InChIInChI=1S/C20H15F2N3O3S/c1-25(20(27)14-6-17-13(23-14)2-3-29-17)16-8-28-7-15-18(16)9-4-11(21)12(22)5-10(9)19(26)24-15/h2-6,16,23H,7-8H2,1H3,(H,24,26)
InChIKeyDXHBPTJLDSFXRU-UHFFFAOYSA-N
XLogP3.69
TPSA78.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methyl-4H-thieno[3,2-b]pyrrole-5-carboxamide 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 N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methyl-4H-thieno[3,2-b]pyrrole-5-carboxamide?
The IUPAC name of N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methyl-4H-thieno[3,2-b]pyrrole-5-carboxamide (CID 166526836) is N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methyl-4H-thieno[3,2-b]pyrrole-5-carboxamide.
What is the SMILES notation for N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methyl-4H-thieno[3,2-b]pyrrole-5-carboxamide?
The canonical SMILES for N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methyl-4H-thieno[3,2-b]pyrrole-5-carboxamide is CN(C(=O)c1cc2sccc2[nH]1)C1COCc2[nH]c(=O)c3cc(F)c(F)cc3c21.
What is the InChIKey of N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methyl-4H-thieno[3,2-b]pyrrole-5-carboxamide?
The InChIKey is DXHBPTJLDSFXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N3O3S/c1-25(20(27)14-6-17-13(23-14)2-3-29-17)16-8-28-7-15-18(16)9-4-11(21)12(22)5-10(9)19(26)24-15/h2-6,16,23H,7-8H2,1H3,(H,24,26).
What are the key properties of N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methyl-4H-thieno[3,2-b]pyrrole-5-carboxamide?
N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methyl-4H-thieno[3,2-b]pyrrole-5-carboxamide has a molecular weight of 415.42 g/mol, XLogP of 3.69, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methyl-4H-thieno[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 166526836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).