(7S)-4-(1H-isoindol-5-ylamino)-N-methyl-N-(3,3,3-trifluoropropyl)-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

C42H38F3N9O3S2 — CID 161206800

About (7S)-4-(1H-isoindol-5-ylamino)-N-methyl-N-(3,3,3-trifluoropropyl)-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-(3,3,3-trifluoropropyl)-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 161206800) has the molecular formula C42H38F3N9O3S2 and a molecular weight of 837.95 g/mol. Its IUPAC name is (7S)-4-(1H-isoindol-5-ylamino)-N-methyl-N-(3,3,3-trifluoropropyl)-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-(3,3,3-trifluoropropyl)-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: 161206800
• Molecular Formula: C42H38F3N9O3S2
• Molecular Weight: 837.95 g/mol
• Exact Mass: 837.25
• IUPAC Name: (7S)-4-(1H-isoindol-5-ylamino)-N-methyl-N-(3,3,3-trifluoropropyl)-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(CCC(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/C23H22F3N5OS.C19H16N4O2S/c1-31(7-6-23(24,25)26)22(32)13-3-5-17-18(9-13)33-21-19(17)20(28-12-29-21)30-16-4-2-14-10-27-11-15(14)8-16;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/h2,4,8,11-13H,3,5-7,9-10H2,1H3,(H,28,29,30);1,3,5,8-10H,2,4,6-7H2,(H,24,25)(H,21,22,23)/t13-;10-/m00/s1
• InChIKey: UVRZBLZRHAHSGL-RFSNLKLESA-N
• XLogP: 8.44
• TPSA: 157.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	837.95
LogP ≤ 5	8.44
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-(3,3,3-trifluoropropyl)-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-(3,3,3-trifluoropropyl)-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 161206800) is (7S)-4-(1H-isoindol-5-ylamino)-N-methyl-N-(3,3,3-trifluoropropyl)-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-(3,3,3-trifluoropropyl)-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-(3,3,3-trifluoropropyl)-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(CCC(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-(3,3,3-trifluoropropyl)-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 UVRZBLZRHAHSGL-RFSNLKLESA-N. The full InChI is InChI=1S/C23H22F3N5OS.C19H16N4O2S/c1-31(7-6-23(24,25)26)22(32)13-3-5-17-18(9-13)33-21-19(17)20(28-12-29-21)30-16-4-2-14-10-27-11-15(14)8-16;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/h2,4,8,11-13H,3,5-7,9-10H2,1H3,(H,28,29,30);1,3,5,8-10H,2,4,6-7H2,(H,24,25)(H,21,22,23)/t13-;10-/m00/s1.

What are the key properties of (7S)-4-(1H-isoindol-5-ylamino)-N-methyl-N-(3,3,3-trifluoropropyl)-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-(3,3,3-trifluoropropyl)-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 837.95 g/mol, XLogP of 8.44, 8 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-(3,3,3-trifluoropropyl)-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 161206800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).