(7S)-4-(1H-isoindol-5-ylamino)-N-methyl-N-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid

C41H36F3N9O3S2 — CID 161399422

About (7S)-4-(1H-isoindol-5-ylamino)-N-methyl-N-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid

(7S)-4-(1H-isoindol-5-ylamino)-N-methyl-N-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid (PubChem CID 161399422) has the molecular formula C41H36F3N9O3S2 and a molecular weight of 823.93 g/mol. Its IUPAC name is (7S)-4-(1H-isoindol-5-ylamino)-N-methyl-N-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid.

Molecular Properties

• Compound Name: (7S)-4-(1H-isoindol-5-ylamino)-N-methyl-N-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
• PubChem CID: 161399422
• Molecular Formula: C41H36F3N9O3S2
• Molecular Weight: 823.93 g/mol
• Exact Mass: 823.23
• IUPAC Name: (7S)-4-(1H-isoindol-5-ylamino)-N-methyl-N-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
• SMILES: CN(CC(F)(F)F)C(=O)[C@H]1CCc2c(sc3ncnc(Nc4ccc5c(c4)C=NC5)c23)C1.O=C(O)[C@H]1CCc2c(sc3ncnc(Nc4ccc5c(c4)C=NC5)c23)C1
• InChI: InChI=1S/C22H20F3N5OS.C19H16N4O2S/c1-30(10-22(23,24)25)21(31)12-3-5-16-17(7-12)32-20-18(16)19(27-11-28-20)29-15-4-2-13-8-26-9-14(13)6-15;24-19(25)10-2-4-14-15(6-10)26-18-16(14)17(21-9-22-18)23-13-3-1-11-7-20-8-12(11)5-13/h2,4,6,9,11-12H,3,5,7-8,10H2,1H3,(H,27,28,29);1,3,5,8-10H,2,4,6-7H2,(H,24,25)(H,21,22,23)/t12-;10-/m00/s1
• InChIKey: VUAQNMRBIYOLTB-PYHFHJASSA-N
• XLogP: 8.05
• TPSA: 157.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	823.93
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (7S)-4-(1H-isoindol-5-ylamino)-N-methyl-N-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid?

The IUPAC name of (7S)-4-(1H-isoindol-5-ylamino)-N-methyl-N-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid (CID 161399422) is (7S)-4-(1H-isoindol-5-ylamino)-N-methyl-N-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid.

What is the SMILES notation for (7S)-4-(1H-isoindol-5-ylamino)-N-methyl-N-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid?

The canonical SMILES for (7S)-4-(1H-isoindol-5-ylamino)-N-methyl-N-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid is CN(CC(F)(F)F)C(=O)[C@H]1CCc2c(sc3ncnc(Nc4ccc5c(c4)C=NC5)c23)C1.O=C(O)[C@H]1CCc2c(sc3ncnc(Nc4ccc5c(c4)C=NC5)c23)C1.

What is the InChIKey of (7S)-4-(1H-isoindol-5-ylamino)-N-methyl-N-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid?

The InChIKey is VUAQNMRBIYOLTB-PYHFHJASSA-N. The full InChI is InChI=1S/C22H20F3N5OS.C19H16N4O2S/c1-30(10-22(23,24)25)21(31)12-3-5-16-17(7-12)32-20-18(16)19(27-11-28-20)29-15-4-2-13-8-26-9-14(13)6-15;24-19(25)10-2-4-14-15(6-10)26-18-16(14)17(21-9-22-18)23-13-3-1-11-7-20-8-12(11)5-13/h2,4,6,9,11-12H,3,5,7-8,10H2,1H3,(H,27,28,29);1,3,5,8-10H,2,4,6-7H2,(H,24,25)(H,21,22,23)/t12-;10-/m00/s1.

What are the key properties of (7S)-4-(1H-isoindol-5-ylamino)-N-methyl-N-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid?

(7S)-4-(1H-isoindol-5-ylamino)-N-methyl-N-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid has a molecular weight of 823.93 g/mol, XLogP of 8.05, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-4-(1H-isoindol-5-ylamino)-N-methyl-N-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 161399422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).