[(7S)-4-(1,2,3-benzothiadiazol-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(3,3-difluoroazetidin-1-yl)methanone

C20H16F2N6OS2 — CID 118541465

IUPAC[(7S)-4-(1,2,3-benzothiadiazol-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(3,3-difluoroazetidin-1-yl)methanone
SMILESO=C([C@H]1CCc2c(sc3ncnc(Nc4ccc5nnsc5c4)c23)C1)N1CC(F)(F)C1
InChIInChI=1S/C20H16F2N6OS2/c21-20(22)7-28(8-20)19(29)10-1-3-12-14(5-10)30-18-16(12)17(23-9-24-18)25-11-2-4-13-15(6-11)31-27-26-13/h2,4,6,9-10H,1,3,5,7-8H2,(H,23,24,25)/t10-/m0/s1
InChIKeyDJXCRKOIKGPVJT-JTQLQIEISA-N
MW458.52 g/mol
LogP4.02
Rot. Bonds3

About [(7S)-4-(1,2,3-benzothiadiazol-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(3,3-difluoroazetidin-1-yl)methanone

[(7S)-4-(1,2,3-benzothiadiazol-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(3,3-difluoroazetidin-1-yl)methanone (PubChem CID 118541465) has the molecular formula C20H16F2N6OS2 and a molecular weight of 458.52 g/mol. Its IUPAC name is [(7S)-4-(1,2,3-benzothiadiazol-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(3,3-difluoroazetidin-1-yl)methanone.

Molecular Properties

Compound Name[(7S)-4-(1,2,3-benzothiadiazol-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(3,3-difluoroazetidin-1-yl)methanone
PubChem CID118541465
Molecular FormulaC20H16F2N6OS2
Molecular Weight458.52 g/mol
Exact Mass458.08
IUPAC Name[(7S)-4-(1,2,3-benzothiadiazol-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(3,3-difluoroazetidin-1-yl)methanone
SMILESO=C([C@H]1CCc2c(sc3ncnc(Nc4ccc5nnsc5c4)c23)C1)N1CC(F)(F)C1
InChIInChI=1S/C20H16F2N6OS2/c21-20(22)7-28(8-20)19(29)10-1-3-12-14(5-10)30-18-16(12)17(23-9-24-18)25-11-2-4-13-15(6-11)31-27-26-13/h2,4,6,9-10H,1,3,5,7-8H2,(H,23,24,25)/t10-/m0/s1
InChIKeyDJXCRKOIKGPVJT-JTQLQIEISA-N
XLogP4.02
TPSA83.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(7S)-4-(1,2,3-benzothiadiazol-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(3,3-difluoroazetidin-1-yl)methanone 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 [(7S)-4-(1,2,3-benzothiadiazol-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(3,3-difluoroazetidin-1-yl)methanone?
The IUPAC name of [(7S)-4-(1,2,3-benzothiadiazol-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(3,3-difluoroazetidin-1-yl)methanone (CID 118541465) is [(7S)-4-(1,2,3-benzothiadiazol-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(3,3-difluoroazetidin-1-yl)methanone.
What is the SMILES notation for [(7S)-4-(1,2,3-benzothiadiazol-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(3,3-difluoroazetidin-1-yl)methanone?
The canonical SMILES for [(7S)-4-(1,2,3-benzothiadiazol-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(3,3-difluoroazetidin-1-yl)methanone is O=C([C@H]1CCc2c(sc3ncnc(Nc4ccc5nnsc5c4)c23)C1)N1CC(F)(F)C1.
What is the InChIKey of [(7S)-4-(1,2,3-benzothiadiazol-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(3,3-difluoroazetidin-1-yl)methanone?
The InChIKey is DJXCRKOIKGPVJT-JTQLQIEISA-N. The full InChI is InChI=1S/C20H16F2N6OS2/c21-20(22)7-28(8-20)19(29)10-1-3-12-14(5-10)30-18-16(12)17(23-9-24-18)25-11-2-4-13-15(6-11)31-27-26-13/h2,4,6,9-10H,1,3,5,7-8H2,(H,23,24,25)/t10-/m0/s1.
What are the key properties of [(7S)-4-(1,2,3-benzothiadiazol-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(3,3-difluoroazetidin-1-yl)methanone?
[(7S)-4-(1,2,3-benzothiadiazol-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(3,3-difluoroazetidin-1-yl)methanone has a molecular weight of 458.52 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S)-4-(1,2,3-benzothiadiazol-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(3,3-difluoroazetidin-1-yl)methanone is sourced from PubChem (CID 118541465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).