[4-[(7R)-2-[(2S)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(2-methoxyphenyl)methanone

C27H34N4O2S — CID 93118057

About [4-[(7R)-2-[(2S)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(2-methoxyphenyl)methanone

[4-[(7R)-2-[(2S)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(2-methoxyphenyl)methanone (PubChem CID 93118057) has the molecular formula C27H34N4O2S and a molecular weight of 478.66 g/mol. Its IUPAC name is [4-[(7R)-2-[(2S)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(2-methoxyphenyl)methanone.

Molecular Properties

• Compound Name: [4-[(7R)-2-[(2S)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(2-methoxyphenyl)methanone
• PubChem CID: 93118057
• Molecular Formula: C27H34N4O2S
• Molecular Weight: 478.66 g/mol
• Exact Mass: 478.24
• IUPAC Name: [4-[(7R)-2-[(2S)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(2-methoxyphenyl)methanone
• SMILES: CC[C@H](C)c1nc(N2CCN(C(=O)c3ccccc3OC)CC2)c2c3c(sc2n1)C[C@H](C)CC3
• InChI: InChI=1S/C27H34N4O2S/c1-5-18(3)24-28-25(23-20-11-10-17(2)16-22(20)34-26(23)29-24)30-12-14-31(15-13-30)27(32)19-8-6-7-9-21(19)33-4/h6-9,17-18H,5,10-16H2,1-4H3/t17-,18+/m1/s1
• InChIKey: KTLHZDRJARAPPV-MSOLQXFVSA-N
• XLogP: 5.30
• TPSA: 58.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.66
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-[(7R)-2-[(2S)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(2-methoxyphenyl)methanone?

The IUPAC name of [4-[(7R)-2-[(2S)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(2-methoxyphenyl)methanone (CID 93118057) is [4-[(7R)-2-[(2S)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(2-methoxyphenyl)methanone.

What is the SMILES notation for [4-[(7R)-2-[(2S)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(2-methoxyphenyl)methanone?

The canonical SMILES for [4-[(7R)-2-[(2S)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(2-methoxyphenyl)methanone is CC[C@H](C)c1nc(N2CCN(C(=O)c3ccccc3OC)CC2)c2c3c(sc2n1)C[C@H](C)CC3.

What is the InChIKey of [4-[(7R)-2-[(2S)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(2-methoxyphenyl)methanone?

The InChIKey is KTLHZDRJARAPPV-MSOLQXFVSA-N. The full InChI is InChI=1S/C27H34N4O2S/c1-5-18(3)24-28-25(23-20-11-10-17(2)16-22(20)34-26(23)29-24)30-12-14-31(15-13-30)27(32)19-8-6-7-9-21(19)33-4/h6-9,17-18H,5,10-16H2,1-4H3/t17-,18+/m1/s1.

What are the key properties of [4-[(7R)-2-[(2S)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(2-methoxyphenyl)methanone?

[4-[(7R)-2-[(2S)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(2-methoxyphenyl)methanone has a molecular weight of 478.66 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(7R)-2-[(2S)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(2-methoxyphenyl)methanone is sourced from PubChem (CID 93118057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).