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

C22H21ClN4O2S — CID 158988357

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-carbonyl chloride (PubChem CID 158988357) has the molecular formula C22H21ClN4O2S and a molecular weight of 440.96 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.

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
• PubChem CID: 158988357
• Molecular Formula: C22H21ClN4O2S
• Molecular Weight: 440.96 g/mol
• Exact Mass: 440.11
• 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
• SMILES: CC[C@]1(C(=O)Cl)CCc2c(sc3ncnc(Nc4cc5c(cc4OC)CN=C5)c23)C1
• InChI: InChI=1S/C22H21ClN4O2S/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/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,25,26,27)/t22-/m0/s1
• InChIKey: VTACDYZHPDVMDP-QFIPXVFZSA-N
• XLogP: 5.03
• TPSA: 76.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.96
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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?

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 (CID 158988357) 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.

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?

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 is CC[C@]1(C(=O)Cl)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?

The InChIKey is VTACDYZHPDVMDP-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H21ClN4O2S/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/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,25,26,27)/t22-/m0/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-carbonyl chloride has a molecular weight of 440.96 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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 is sourced from PubChem (CID 158988357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).