ethyl (7S)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate;ethyl (7S)-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate

C33H32ClN7O4S2 — CID 159366145

About ethyl (7S)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate;ethyl (7S)-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate

ethyl (7S)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate;ethyl (7S)-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate (PubChem CID 159366145) has the molecular formula C33H32ClN7O4S2 and a molecular weight of 690.25 g/mol. Its IUPAC name is ethyl (7S)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate;ethyl (7S)-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate.

Molecular Properties

• Compound Name: ethyl (7S)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate;ethyl (7S)-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate
• PubChem CID: 159366145
• Molecular Formula: C33H32ClN7O4S2
• Molecular Weight: 690.25 g/mol
• Exact Mass: 689.16
• IUPAC Name: ethyl (7S)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate;ethyl (7S)-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate
• SMILES: CCOC(=O)[C@H]1CCc2c(sc3ncnc(Cl)c23)C1.CCOC(=O)[C@H]1CCc2c(sc3ncnc(Nc4cnc5c(c4)C=NC5)c23)C1
• InChI: InChI=1S/C20H19N5O2S.C13H13ClN2O2S/c1-2-27-20(26)11-3-4-14-16(6-11)28-19-17(14)18(23-10-24-19)25-13-5-12-7-21-9-15(12)22-8-13;1-2-18-13(17)7-3-4-8-9(5-7)19-12-10(8)11(14)15-6-16-12/h5,7-8,10-11H,2-4,6,9H2,1H3,(H,23,24,25);6-7H,2-5H2,1H3/t11-;7-/m00/s1
• InChIKey: LJDPDPKCWQNDAB-VNZOWGDASA-N
• XLogP: 6.44
• TPSA: 141.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	690.25
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of ethyl (7S)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate;ethyl (7S)-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate?

The IUPAC name of ethyl (7S)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate;ethyl (7S)-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate (CID 159366145) is ethyl (7S)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate;ethyl (7S)-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate.

What is the SMILES notation for ethyl (7S)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate;ethyl (7S)-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate?

The canonical SMILES for ethyl (7S)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate;ethyl (7S)-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate is CCOC(=O)[C@H]1CCc2c(sc3ncnc(Cl)c23)C1.CCOC(=O)[C@H]1CCc2c(sc3ncnc(Nc4cnc5c(c4)C=NC5)c23)C1.

What is the InChIKey of ethyl (7S)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate;ethyl (7S)-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate?

The InChIKey is LJDPDPKCWQNDAB-VNZOWGDASA-N. The full InChI is InChI=1S/C20H19N5O2S.C13H13ClN2O2S/c1-2-27-20(26)11-3-4-14-16(6-11)28-19-17(14)18(23-10-24-19)25-13-5-12-7-21-9-15(12)22-8-13;1-2-18-13(17)7-3-4-8-9(5-7)19-12-10(8)11(14)15-6-16-12/h5,7-8,10-11H,2-4,6,9H2,1H3,(H,23,24,25);6-7H,2-5H2,1H3/t11-;7-/m00/s1.

What are the key properties of ethyl (7S)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate;ethyl (7S)-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate?

ethyl (7S)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate;ethyl (7S)-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate has a molecular weight of 690.25 g/mol, XLogP of 6.44, 6 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (7S)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate;ethyl (7S)-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 159366145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).