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

C43H42N10O3S2 — CID 159903017

About (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)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-methylpiperazin-1-yl)methanone

(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)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 159903017) has the molecular formula C43H42N10O3S2 and a molecular weight of 811.01 g/mol. Its IUPAC name is (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)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: (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)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-methylpiperazin-1-yl)methanone
• PubChem CID: 159903017
• Molecular Formula: C43H42N10O3S2
• Molecular Weight: 811.01 g/mol
• Exact Mass: 810.29
• IUPAC Name: (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)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-methylpiperazin-1-yl)methanone
• SMILES: CN1CCN(C(=O)[C@H]2CCc3c(sc4ncnc(Nc5ccc6c(c5)C=NC6)c34)C2)CC1.O=C(O)[C@H]1CCc2c(sc3ncnc(Nc4ccc5c(c4)C=NC5)c23)C1
• InChI: InChI=1S/C24H26N6OS.C19H16N4O2S/c1-29-6-8-30(9-7-29)24(31)15-3-5-19-20(11-15)32-23-21(19)22(26-14-27-23)28-18-4-2-16-12-25-13-17(16)10-18;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/h2,4,10,13-15H,3,5-9,11-12H2,1H3,(H,26,27,28);1,3,5,8-10H,2,4,6-7H2,(H,24,25)(H,21,22,23)/t15-;10-/m00/s1
• InChIKey: NWEYCHUKJDCROF-GGCSJZSCSA-N
• XLogP: 6.80
• TPSA: 161.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	811.01
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (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)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-methylpiperazin-1-yl)methanone?

The IUPAC name of (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)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-methylpiperazin-1-yl)methanone (CID 159903017) is (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)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-methylpiperazin-1-yl)methanone.

What is the SMILES notation for (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)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-methylpiperazin-1-yl)methanone?

The canonical SMILES for (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)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)[C@H]2CCc3c(sc4ncnc(Nc5ccc6c(c5)C=NC6)c34)C2)CC1.O=C(O)[C@H]1CCc2c(sc3ncnc(Nc4ccc5c(c4)C=NC5)c23)C1.

What is the InChIKey of (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)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-methylpiperazin-1-yl)methanone?

The InChIKey is NWEYCHUKJDCROF-GGCSJZSCSA-N. The full InChI is InChI=1S/C24H26N6OS.C19H16N4O2S/c1-29-6-8-30(9-7-29)24(31)15-3-5-19-20(11-15)32-23-21(19)22(26-14-27-23)28-18-4-2-16-12-25-13-17(16)10-18;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/h2,4,10,13-15H,3,5-9,11-12H2,1H3,(H,26,27,28);1,3,5,8-10H,2,4,6-7H2,(H,24,25)(H,21,22,23)/t15-;10-/m00/s1.

What are the key properties of (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)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-methylpiperazin-1-yl)methanone?

(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)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 811.01 g/mol, XLogP of 6.80, 6 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (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)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 159903017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).