(7S)-7-ethyl-4-[(6-methoxy-1H-isoindol-5-yl)amino]-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl chloride;(7S)-7-ethyl-4-[(6-methoxy-1H-isoindol-5-yl)amino]-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid

C44H43ClN8O5S2 — CID 158988356

About (7S)-7-ethyl-4-[(6-methoxy-1H-isoindol-5-yl)amino]-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl chloride;(7S)-7-ethyl-4-[(6-methoxy-1H-isoindol-5-yl)amino]-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid

(7S)-7-ethyl-4-[(6-methoxy-1H-isoindol-5-yl)amino]-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl chloride;(7S)-7-ethyl-4-[(6-methoxy-1H-isoindol-5-yl)amino]-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid (PubChem CID 158988356) has the molecular formula C44H43ClN8O5S2 and a molecular weight of 863.47 g/mol. Its IUPAC name is (7S)-7-ethyl-4-[(6-methoxy-1H-isoindol-5-yl)amino]-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl chloride;(7S)-7-ethyl-4-[(6-methoxy-1H-isoindol-5-yl)amino]-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid.

Molecular Properties

• Compound Name: (7S)-7-ethyl-4-[(6-methoxy-1H-isoindol-5-yl)amino]-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl chloride;(7S)-7-ethyl-4-[(6-methoxy-1H-isoindol-5-yl)amino]-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
• PubChem CID: 158988356
• Molecular Formula: C44H43ClN8O5S2
• Molecular Weight: 863.47 g/mol
• Exact Mass: 862.25
• IUPAC Name: (7S)-7-ethyl-4-[(6-methoxy-1H-isoindol-5-yl)amino]-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl chloride;(7S)-7-ethyl-4-[(6-methoxy-1H-isoindol-5-yl)amino]-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
• SMILES: CC[C@]1(C(=O)Cl)CCc2c(sc3ncnc(Nc4cc5c(cc4OC)CN=C5)c23)C1.CC[C@]1(C(=O)O)CCc2c(sc3ncnc(Nc4cc5c(cc4OC)CN=C5)c23)C1
• InChI: InChI=1S/C22H21ClN4O2S.C22H22N4O3S/c1-3-22(21(23)28)5-4-14-17(8-22)30-20-18(14)19(25-11-26-20)27-15-6-12-9-24-10-13(12)7-16(15)29-2;1-3-22(21(27)28)5-4-14-17(8-22)30-20-18(14)19(24-11-25-20)26-15-6-12-9-23-10-13(12)7-16(15)29-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,25,26,27);6-7,9,11H,3-5,8,10H2,1-2H3,(H,27,28)(H,24,25,26)/t2*22-/m00/s1
• InChIKey: JPVVPYBXVARKJF-DKHSGRLGSA-N
• XLogP: 9.37
• TPSA: 173.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	863.47
LogP ≤ 5	9.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7S)-7-ethyl-4-[(6-methoxy-1H-isoindol-5-yl)amino]-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl chloride;(7S)-7-ethyl-4-[(6-methoxy-1H-isoindol-5-yl)amino]-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid?

The IUPAC name of (7S)-7-ethyl-4-[(6-methoxy-1H-isoindol-5-yl)amino]-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl chloride;(7S)-7-ethyl-4-[(6-methoxy-1H-isoindol-5-yl)amino]-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid (CID 158988356) is (7S)-7-ethyl-4-[(6-methoxy-1H-isoindol-5-yl)amino]-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl chloride;(7S)-7-ethyl-4-[(6-methoxy-1H-isoindol-5-yl)amino]-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid.

What is the SMILES notation for (7S)-7-ethyl-4-[(6-methoxy-1H-isoindol-5-yl)amino]-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl chloride;(7S)-7-ethyl-4-[(6-methoxy-1H-isoindol-5-yl)amino]-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid?

The canonical SMILES for (7S)-7-ethyl-4-[(6-methoxy-1H-isoindol-5-yl)amino]-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl chloride;(7S)-7-ethyl-4-[(6-methoxy-1H-isoindol-5-yl)amino]-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid is CC[C@]1(C(=O)Cl)CCc2c(sc3ncnc(Nc4cc5c(cc4OC)CN=C5)c23)C1.CC[C@]1(C(=O)O)CCc2c(sc3ncnc(Nc4cc5c(cc4OC)CN=C5)c23)C1.

What is the InChIKey of (7S)-7-ethyl-4-[(6-methoxy-1H-isoindol-5-yl)amino]-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl chloride;(7S)-7-ethyl-4-[(6-methoxy-1H-isoindol-5-yl)amino]-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid?

The InChIKey is JPVVPYBXVARKJF-DKHSGRLGSA-N. The full InChI is InChI=1S/C22H21ClN4O2S.C22H22N4O3S/c1-3-22(21(23)28)5-4-14-17(8-22)30-20-18(14)19(25-11-26-20)27-15-6-12-9-24-10-13(12)7-16(15)29-2;1-3-22(21(27)28)5-4-14-17(8-22)30-20-18(14)19(24-11-25-20)26-15-6-12-9-23-10-13(12)7-16(15)29-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,25,26,27);6-7,9,11H,3-5,8,10H2,1-2H3,(H,27,28)(H,24,25,26)/t2*22-/m00/s1.

What are the key properties of (7S)-7-ethyl-4-[(6-methoxy-1H-isoindol-5-yl)amino]-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl chloride;(7S)-7-ethyl-4-[(6-methoxy-1H-isoindol-5-yl)amino]-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid?

(7S)-7-ethyl-4-[(6-methoxy-1H-isoindol-5-yl)amino]-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl chloride;(7S)-7-ethyl-4-[(6-methoxy-1H-isoindol-5-yl)amino]-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid has a molecular weight of 863.47 g/mol, XLogP of 9.37, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-ethyl-4-[(6-methoxy-1H-isoindol-5-yl)amino]-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl chloride;(7S)-7-ethyl-4-[(6-methoxy-1H-isoindol-5-yl)amino]-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 158988356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).