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

C27H34N4O4S — CID 3573117

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

N-[2-(4-methoxyphenyl)ethyl]-2-[7-methyl-2-(morpholin-4-ylmethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide (PubChem CID 3573117) has the molecular formula C27H34N4O4S and a molecular weight of 510.66 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)ethyl]-2-[7-methyl-2-(morpholin-4-ylmethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-(4-methoxyphenyl)ethyl]-2-[7-methyl-2-(morpholin-4-ylmethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
• PubChem CID: 3573117
• Molecular Formula: C27H34N4O4S
• Molecular Weight: 510.66 g/mol
• Exact Mass: 510.23
• IUPAC Name: N-[2-(4-methoxyphenyl)ethyl]-2-[7-methyl-2-(morpholin-4-ylmethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
• SMILES: COc1ccc(CCNC(=O)Cn2c(CN3CCOCC3)nc3sc4c(c3c2=O)CCC(C)C4)cc1
• InChI: InChI=1S/C27H34N4O4S/c1-18-3-8-21-22(15-18)36-26-25(21)27(33)31(23(29-26)16-30-11-13-35-14-12-30)17-24(32)28-10-9-19-4-6-20(34-2)7-5-19/h4-7,18H,3,8-17H2,1-2H3,(H,28,32)
• InChIKey: PCCUCNIBXLPWOO-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 85.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.66
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-2-[7-methyl-2-(morpholin-4-ylmethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide (CID 3573117) is N-[2-(4-methoxyphenyl)ethyl]-2-[7-methyl-2-(morpholin-4-ylmethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide.

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

The canonical SMILES for N-[2-(4-methoxyphenyl)ethyl]-2-[7-methyl-2-(morpholin-4-ylmethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide is COc1ccc(CCNC(=O)Cn2c(CN3CCOCC3)nc3sc4c(c3c2=O)CCC(C)C4)cc1.

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

The InChIKey is PCCUCNIBXLPWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O4S/c1-18-3-8-21-22(15-18)36-26-25(21)27(33)31(23(29-26)16-30-11-13-35-14-12-30)17-24(32)28-10-9-19-4-6-20(34-2)7-5-19/h4-7,18H,3,8-17H2,1-2H3,(H,28,32).

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

N-[2-(4-methoxyphenyl)ethyl]-2-[7-methyl-2-(morpholin-4-ylmethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide has a molecular weight of 510.66 g/mol, XLogP of 2.78, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-methoxyphenyl)ethyl]-2-[7-methyl-2-(morpholin-4-ylmethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide is sourced from PubChem (CID 3573117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).