2-[2-(morpholin-4-ylmethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-(4-phenylmethoxyphenyl)acetamide

C30H32N4O4S — CID 4848748

About 2-[2-(morpholin-4-ylmethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-(4-phenylmethoxyphenyl)acetamide

2-[2-(morpholin-4-ylmethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-(4-phenylmethoxyphenyl)acetamide (PubChem CID 4848748) has the molecular formula C30H32N4O4S and a molecular weight of 544.68 g/mol. Its IUPAC name is 2-[2-(morpholin-4-ylmethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-(4-phenylmethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-(morpholin-4-ylmethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-(4-phenylmethoxyphenyl)acetamide
• PubChem CID: 4848748
• Molecular Formula: C30H32N4O4S
• Molecular Weight: 544.68 g/mol
• Exact Mass: 544.21
• IUPAC Name: 2-[2-(morpholin-4-ylmethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-(4-phenylmethoxyphenyl)acetamide
• SMILES: O=C(Cn1c(CN2CCOCC2)nc2sc3c(c2c1=O)CCCC3)Nc1ccc(OCc2ccccc2)cc1
• InChI: InChI=1S/C30H32N4O4S/c35-27(31-22-10-12-23(13-11-22)38-20-21-6-2-1-3-7-21)19-34-26(18-33-14-16-37-17-15-33)32-29-28(30(34)36)24-8-4-5-9-25(24)39-29/h1-3,6-7,10-13H,4-5,8-9,14-20H2,(H,31,35)
• InChIKey: ZBHWZODAJAYQAE-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 85.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.68
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2-(morpholin-4-ylmethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-(4-phenylmethoxyphenyl)acetamide?

The IUPAC name of 2-[2-(morpholin-4-ylmethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-(4-phenylmethoxyphenyl)acetamide (CID 4848748) is 2-[2-(morpholin-4-ylmethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-(4-phenylmethoxyphenyl)acetamide.

What is the SMILES notation for 2-[2-(morpholin-4-ylmethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-(4-phenylmethoxyphenyl)acetamide?

The canonical SMILES for 2-[2-(morpholin-4-ylmethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-(4-phenylmethoxyphenyl)acetamide is O=C(Cn1c(CN2CCOCC2)nc2sc3c(c2c1=O)CCCC3)Nc1ccc(OCc2ccccc2)cc1.

What is the InChIKey of 2-[2-(morpholin-4-ylmethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-(4-phenylmethoxyphenyl)acetamide?

The InChIKey is ZBHWZODAJAYQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O4S/c35-27(31-22-10-12-23(13-11-22)38-20-21-6-2-1-3-7-21)19-34-26(18-33-14-16-37-17-15-33)32-29-28(30(34)36)24-8-4-5-9-25(24)39-29/h1-3,6-7,10-13H,4-5,8-9,14-20H2,(H,31,35).

What are the key properties of 2-[2-(morpholin-4-ylmethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-(4-phenylmethoxyphenyl)acetamide?

2-[2-(morpholin-4-ylmethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-(4-phenylmethoxyphenyl)acetamide has a molecular weight of 544.68 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(morpholin-4-ylmethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-(4-phenylmethoxyphenyl)acetamide is sourced from PubChem (CID 4848748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).