(7S)-4-(1,2,3-benzothiadiazol-6-ylamino)-N-(2,2-difluoroethyl)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

C20H18F2N6OS2 — CID 118541569

IUPAC(7S)-4-(1,2,3-benzothiadiazol-6-ylamino)-N-(2,2-difluoroethyl)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
SMILESCN(CC(F)F)C(=O)[C@H]1CCc2c(sc3ncnc(Nc4ccc5nnsc5c4)c23)C1
InChIInChI=1S/C20H18F2N6OS2/c1-28(8-16(21)22)20(29)10-2-4-12-14(6-10)30-19-17(12)18(23-9-24-19)25-11-3-5-13-15(7-11)31-27-26-13/h3,5,7,9-10,16H,2,4,6,8H2,1H3,(H,23,24,25)/t10-/m0/s1
InChIKeyCEOSHVGITUSYFN-JTQLQIEISA-N
MW460.54 g/mol
LogP4.27
Rot. Bonds5

About (7S)-4-(1,2,3-benzothiadiazol-6-ylamino)-N-(2,2-difluoroethyl)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

(7S)-4-(1,2,3-benzothiadiazol-6-ylamino)-N-(2,2-difluoroethyl)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 118541569) has the molecular formula C20H18F2N6OS2 and a molecular weight of 460.54 g/mol. Its IUPAC name is (7S)-4-(1,2,3-benzothiadiazol-6-ylamino)-N-(2,2-difluoroethyl)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name(7S)-4-(1,2,3-benzothiadiazol-6-ylamino)-N-(2,2-difluoroethyl)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
PubChem CID118541569
Molecular FormulaC20H18F2N6OS2
Molecular Weight460.54 g/mol
Exact Mass460.10
IUPAC Name(7S)-4-(1,2,3-benzothiadiazol-6-ylamino)-N-(2,2-difluoroethyl)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
SMILESCN(CC(F)F)C(=O)[C@H]1CCc2c(sc3ncnc(Nc4ccc5nnsc5c4)c23)C1
InChIInChI=1S/C20H18F2N6OS2/c1-28(8-16(21)22)20(29)10-2-4-12-14(6-10)30-19-17(12)18(23-9-24-19)25-11-3-5-13-15(7-11)31-27-26-13/h3,5,7,9-10,16H,2,4,6,8H2,1H3,(H,23,24,25)/t10-/m0/s1
InChIKeyCEOSHVGITUSYFN-JTQLQIEISA-N
XLogP4.27
TPSA83.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (7S)-4-(1,2,3-benzothiadiazol-6-ylamino)-N-(2,2-difluoroethyl)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-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 (7S)-4-(1,2,3-benzothiadiazol-6-ylamino)-N-(2,2-difluoroethyl)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The IUPAC name of (7S)-4-(1,2,3-benzothiadiazol-6-ylamino)-N-(2,2-difluoroethyl)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (CID 118541569) is (7S)-4-(1,2,3-benzothiadiazol-6-ylamino)-N-(2,2-difluoroethyl)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.
What is the SMILES notation for (7S)-4-(1,2,3-benzothiadiazol-6-ylamino)-N-(2,2-difluoroethyl)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The canonical SMILES for (7S)-4-(1,2,3-benzothiadiazol-6-ylamino)-N-(2,2-difluoroethyl)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is CN(CC(F)F)C(=O)[C@H]1CCc2c(sc3ncnc(Nc4ccc5nnsc5c4)c23)C1.
What is the InChIKey of (7S)-4-(1,2,3-benzothiadiazol-6-ylamino)-N-(2,2-difluoroethyl)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The InChIKey is CEOSHVGITUSYFN-JTQLQIEISA-N. The full InChI is InChI=1S/C20H18F2N6OS2/c1-28(8-16(21)22)20(29)10-2-4-12-14(6-10)30-19-17(12)18(23-9-24-19)25-11-3-5-13-15(7-11)31-27-26-13/h3,5,7,9-10,16H,2,4,6,8H2,1H3,(H,23,24,25)/t10-/m0/s1.
What are the key properties of (7S)-4-(1,2,3-benzothiadiazol-6-ylamino)-N-(2,2-difluoroethyl)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
(7S)-4-(1,2,3-benzothiadiazol-6-ylamino)-N-(2,2-difluoroethyl)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 460.54 g/mol, XLogP of 4.27, 5 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)-N-(2,2-difluoroethyl)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 118541569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).