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

C20H17F3N6OS2 — CID 118554281

IUPAC(7S)-4-(1,2,3-benzothiadiazol-6-ylamino)-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
SMILESO=C(NCCC(F)(F)F)[C@H]1CCc2c(sc3ncnc(Nc4ccc5nnsc5c4)c23)C1
InChIInChI=1S/C20H17F3N6OS2/c21-20(22,23)5-6-24-18(30)10-1-3-12-14(7-10)31-19-16(12)17(25-9-26-19)27-11-2-4-13-15(8-11)32-29-28-13/h2,4,8-10H,1,3,5-7H2,(H,24,30)(H,25,26,27)/t10-/m0/s1
InChIKeySGAJOWHJIZXZTG-JTQLQIEISA-N
MW478.53 g/mol
LogP4.61
Rot. Bonds5

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

(7S)-4-(1,2,3-benzothiadiazol-6-ylamino)-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 118554281) has the molecular formula C20H17F3N6OS2 and a molecular weight of 478.53 g/mol. Its IUPAC name is (7S)-4-(1,2,3-benzothiadiazol-6-ylamino)-N-(3,3,3-trifluoropropyl)-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-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
PubChem CID118554281
Molecular FormulaC20H17F3N6OS2
Molecular Weight478.53 g/mol
Exact Mass478.09
IUPAC Name(7S)-4-(1,2,3-benzothiadiazol-6-ylamino)-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
SMILESO=C(NCCC(F)(F)F)[C@H]1CCc2c(sc3ncnc(Nc4ccc5nnsc5c4)c23)C1
InChIInChI=1S/C20H17F3N6OS2/c21-20(22,23)5-6-24-18(30)10-1-3-12-14(7-10)31-19-16(12)17(25-9-26-19)27-11-2-4-13-15(8-11)32-29-28-13/h2,4,8-10H,1,3,5-7H2,(H,24,30)(H,25,26,27)/t10-/m0/s1
InChIKeySGAJOWHJIZXZTG-JTQLQIEISA-N
XLogP4.61
TPSA92.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (7S)-4-(1,2,3-benzothiadiazol-6-ylamino)-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-4-(1,2,3-benzothiadiazol-6-ylamino)-N-(3,3,3-trifluoropropyl)-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-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (CID 118554281) is (7S)-4-(1,2,3-benzothiadiazol-6-ylamino)-N-(3,3,3-trifluoropropyl)-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-(3,3,3-trifluoropropyl)-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-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is O=C(NCCC(F)(F)F)[C@H]1CCc2c(sc3ncnc(Nc4ccc5nnsc5c4)c23)C1.
What is the InChIKey of (7S)-4-(1,2,3-benzothiadiazol-6-ylamino)-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The InChIKey is SGAJOWHJIZXZTG-JTQLQIEISA-N. The full InChI is InChI=1S/C20H17F3N6OS2/c21-20(22,23)5-6-24-18(30)10-1-3-12-14(7-10)31-19-16(12)17(25-9-26-19)27-11-2-4-13-15(8-11)32-29-28-13/h2,4,8-10H,1,3,5-7H2,(H,24,30)(H,25,26,27)/t10-/m0/s1.
What are the key properties of (7S)-4-(1,2,3-benzothiadiazol-6-ylamino)-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
(7S)-4-(1,2,3-benzothiadiazol-6-ylamino)-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 478.53 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 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-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 118554281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).