N-[4-[4-[(7R)-7-methyl-2-(2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]sulfonylphenyl]acetamide

C27H35N5O3S2 — CID 98289773

About N-[4-[4-[(7R)-7-methyl-2-(2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]sulfonylphenyl]acetamide

N-[4-[4-[(7R)-7-methyl-2-(2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]sulfonylphenyl]acetamide (PubChem CID 98289773) has the molecular formula C27H35N5O3S2 and a molecular weight of 541.74 g/mol. Its IUPAC name is N-[4-[4-[(7R)-7-methyl-2-(2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]sulfonylphenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[4-[(7R)-7-methyl-2-(2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]sulfonylphenyl]acetamide
• PubChem CID: 98289773
• Molecular Formula: C27H35N5O3S2
• Molecular Weight: 541.74 g/mol
• Exact Mass: 541.22
• IUPAC Name: N-[4-[4-[(7R)-7-methyl-2-(2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]sulfonylphenyl]acetamide
• SMILES: CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3nc(CC(C)C)nc4sc5c(c34)CC[C@@H](C)C5)CC2)cc1
• InChI: InChI=1S/C27H35N5O3S2/c1-17(2)15-24-29-26(25-22-10-5-18(3)16-23(22)36-27(25)30-24)31-11-13-32(14-12-31)37(34,35)21-8-6-20(7-9-21)28-19(4)33/h6-9,17-18H,5,10-16H2,1-4H3,(H,28,33)/t18-/m1/s1
• InChIKey: NIQFOIILEVIHSP-GOSISDBHSA-N
• XLogP: 4.48
• TPSA: 95.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.74
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(7R)-7-methyl-2-(2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]sulfonylphenyl]acetamide?

The IUPAC name of N-[4-[4-[(7R)-7-methyl-2-(2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]sulfonylphenyl]acetamide (CID 98289773) is N-[4-[4-[(7R)-7-methyl-2-(2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]sulfonylphenyl]acetamide.

What is the SMILES notation for N-[4-[4-[(7R)-7-methyl-2-(2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]sulfonylphenyl]acetamide?

The canonical SMILES for N-[4-[4-[(7R)-7-methyl-2-(2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]sulfonylphenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3nc(CC(C)C)nc4sc5c(c34)CC[C@@H](C)C5)CC2)cc1.

What is the InChIKey of N-[4-[4-[(7R)-7-methyl-2-(2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]sulfonylphenyl]acetamide?

The InChIKey is NIQFOIILEVIHSP-GOSISDBHSA-N. The full InChI is InChI=1S/C27H35N5O3S2/c1-17(2)15-24-29-26(25-22-10-5-18(3)16-23(22)36-27(25)30-24)31-11-13-32(14-12-31)37(34,35)21-8-6-20(7-9-21)28-19(4)33/h6-9,17-18H,5,10-16H2,1-4H3,(H,28,33)/t18-/m1/s1.

What are the key properties of N-[4-[4-[(7R)-7-methyl-2-(2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]sulfonylphenyl]acetamide?

N-[4-[4-[(7R)-7-methyl-2-(2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]sulfonylphenyl]acetamide has a molecular weight of 541.74 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[(7R)-7-methyl-2-(2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]sulfonylphenyl]acetamide is sourced from PubChem (CID 98289773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).