[4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-morpholin-4-ylmethanone

C24H25N5O3S — CID 158237961

About [4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-morpholin-4-ylmethanone

[4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-morpholin-4-ylmethanone (PubChem CID 158237961) has the molecular formula C24H25N5O3S and a molecular weight of 463.56 g/mol. Its IUPAC name is [4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-morpholin-4-ylmethanone.

Molecular Properties

• Compound Name: [4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-morpholin-4-ylmethanone
• PubChem CID: 158237961
• Molecular Formula: C24H25N5O3S
• Molecular Weight: 463.56 g/mol
• Exact Mass: 463.17
• IUPAC Name: [4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-morpholin-4-ylmethanone
• SMILES: COc1cc2c(cc1Nc1ncnc3sc4c(c13)CCC(C(=O)N1CCOCC1)C4)C=NC2
• InChI: InChI=1S/C24H25N5O3S/c1-31-19-9-16-12-25-11-15(16)8-18(19)28-22-21-17-3-2-14(24(30)29-4-6-32-7-5-29)10-20(17)33-23(21)27-13-26-22/h8-9,11,13-14H,2-7,10,12H2,1H3,(H,26,27,28)
• InChIKey: ZNFGNMQRJJESAP-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 88.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.56
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-morpholin-4-ylmethanone?

The IUPAC name of [4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-morpholin-4-ylmethanone (CID 158237961) is [4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-morpholin-4-ylmethanone.

What is the SMILES notation for [4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-morpholin-4-ylmethanone?

The canonical SMILES for [4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-morpholin-4-ylmethanone is COc1cc2c(cc1Nc1ncnc3sc4c(c13)CCC(C(=O)N1CCOCC1)C4)C=NC2.

What is the InChIKey of [4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-morpholin-4-ylmethanone?

The InChIKey is ZNFGNMQRJJESAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O3S/c1-31-19-9-16-12-25-11-15(16)8-18(19)28-22-21-17-3-2-14(24(30)29-4-6-32-7-5-29)10-20(17)33-23(21)27-13-26-22/h8-9,11,13-14H,2-7,10,12H2,1H3,(H,26,27,28).

What are the key properties of [4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-morpholin-4-ylmethanone?

[4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-morpholin-4-ylmethanone has a molecular weight of 463.56 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 158237961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).