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

C21H18F2N6OS2 — CID 118541709

IUPAC[(7S)-4-(1,2,3-benzothiadiazol-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(3,3-difluoropyrrolidin-1-yl)methanone
SMILESO=C([C@H]1CCc2c(sc3ncnc(Nc4ccc5nnsc5c4)c23)C1)N1CCC(F)(F)C1
InChIInChI=1S/C21H18F2N6OS2/c22-21(23)5-6-29(9-21)20(30)11-1-3-13-15(7-11)31-19-17(13)18(24-10-25-19)26-12-2-4-14-16(8-12)32-28-27-14/h2,4,8,10-11H,1,3,5-7,9H2,(H,24,25,26)/t11-/m0/s1
InChIKeyYZFXTBSYOBMSTE-NSHDSACASA-N
MW472.55 g/mol
LogP4.41
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-difluoropyrrolidin-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-difluoropyrrolidin-1-yl)methanone (PubChem CID 118541709) has the molecular formula C21H18F2N6OS2 and a molecular weight of 472.55 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-difluoropyrrolidin-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-difluoropyrrolidin-1-yl)methanone
PubChem CID118541709
Molecular FormulaC21H18F2N6OS2
Molecular Weight472.55 g/mol
Exact Mass472.10
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-difluoropyrrolidin-1-yl)methanone
SMILESO=C([C@H]1CCc2c(sc3ncnc(Nc4ccc5nnsc5c4)c23)C1)N1CCC(F)(F)C1
InChIInChI=1S/C21H18F2N6OS2/c22-21(23)5-6-29(9-21)20(30)11-1-3-13-15(7-11)31-19-17(13)18(24-10-25-19)26-12-2-4-14-16(8-12)32-28-27-14/h2,4,8,10-11H,1,3,5-7,9H2,(H,24,25,26)/t11-/m0/s1
InChIKeyYZFXTBSYOBMSTE-NSHDSACASA-N
XLogP4.41
TPSA83.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 54.41
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-difluoropyrrolidin-1-yl)methanone with MolForge

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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-difluoropyrrolidin-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-difluoropyrrolidin-1-yl)methanone (CID 118541709) is [(7S)-4-(1,2,3-benzothiadiazol-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(3,3-difluoropyrrolidin-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-difluoropyrrolidin-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-difluoropyrrolidin-1-yl)methanone is O=C([C@H]1CCc2c(sc3ncnc(Nc4ccc5nnsc5c4)c23)C1)N1CCC(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-difluoropyrrolidin-1-yl)methanone?
The InChIKey is YZFXTBSYOBMSTE-NSHDSACASA-N. The full InChI is InChI=1S/C21H18F2N6OS2/c22-21(23)5-6-29(9-21)20(30)11-1-3-13-15(7-11)31-19-17(13)18(24-10-25-19)26-12-2-4-14-16(8-12)32-28-27-14/h2,4,8,10-11H,1,3,5-7,9H2,(H,24,25,26)/t11-/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-difluoropyrrolidin-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-difluoropyrrolidin-1-yl)methanone has a molecular weight of 472.55 g/mol, XLogP of 4.41, 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-difluoropyrrolidin-1-yl)methanone is sourced from PubChem (CID 118541709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).