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

C28H36N4O2S — CID 93118015

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

1-[4-[(7S)-2-[(2S)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone (PubChem CID 93118015) has the molecular formula C28H36N4O2S and a molecular weight of 492.69 g/mol. Its IUPAC name is 1-[4-[(7S)-2-[(2S)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone.

Molecular Properties

• Compound Name: 1-[4-[(7S)-2-[(2S)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
• PubChem CID: 93118015
• Molecular Formula: C28H36N4O2S
• Molecular Weight: 492.69 g/mol
• Exact Mass: 492.26
• IUPAC Name: 1-[4-[(7S)-2-[(2S)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
• SMILES: CC[C@H](C)c1nc(N2CCN(C(=O)Cc3ccc(OC)cc3)CC2)c2c3c(sc2n1)C[C@@H](C)CC3
• InChI: InChI=1S/C28H36N4O2S/c1-5-19(3)26-29-27(25-22-11-6-18(2)16-23(22)35-28(25)30-26)32-14-12-31(13-15-32)24(33)17-20-7-9-21(34-4)10-8-20/h7-10,18-19H,5-6,11-17H2,1-4H3/t18-,19-/m0/s1
• InChIKey: MOCOYUMCPBHATN-OALUTQOASA-N
• XLogP: 5.23
• TPSA: 58.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.69
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[4-[(7S)-2-[(2S)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone (CID 93118015) is 1-[4-[(7S)-2-[(2S)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone.

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

The canonical SMILES for 1-[4-[(7S)-2-[(2S)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone is CC[C@H](C)c1nc(N2CCN(C(=O)Cc3ccc(OC)cc3)CC2)c2c3c(sc2n1)C[C@@H](C)CC3.

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

The InChIKey is MOCOYUMCPBHATN-OALUTQOASA-N. The full InChI is InChI=1S/C28H36N4O2S/c1-5-19(3)26-29-27(25-22-11-6-18(2)16-23(22)35-28(25)30-26)32-14-12-31(13-15-32)24(33)17-20-7-9-21(34-4)10-8-20/h7-10,18-19H,5-6,11-17H2,1-4H3/t18-,19-/m0/s1.

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

1-[4-[(7S)-2-[(2S)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone has a molecular weight of 492.69 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(7S)-2-[(2S)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 93118015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).