1-[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]-3-cyclopentylpropan-1-one

C27H40N4OS — CID 93117989

About 1-[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]-3-cyclopentylpropan-1-one

1-[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]-3-cyclopentylpropan-1-one (PubChem CID 93117989) has the molecular formula C27H40N4OS and a molecular weight of 468.71 g/mol. Its IUPAC name is 1-[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]-3-cyclopentylpropan-1-one.

Molecular Properties

• Compound Name: 1-[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]-3-cyclopentylpropan-1-one
• PubChem CID: 93117989
• Molecular Formula: C27H40N4OS
• Molecular Weight: 468.71 g/mol
• Exact Mass: 468.29
• IUPAC Name: 1-[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]-3-cyclopentylpropan-1-one
• SMILES: CC[C@H](C)c1nc(N2CCN(C(=O)CCC3CCCC3)CC2)c2c3c(sc2n1)C[C@H](C)CC3
• InChI: InChI=1S/C27H40N4OS/c1-4-19(3)25-28-26(24-21-11-9-18(2)17-22(21)33-27(24)29-25)31-15-13-30(14-16-31)23(32)12-10-20-7-5-6-8-20/h18-20H,4-17H2,1-3H3/t18-,19+/m1/s1
• InChIKey: INZXUGRHRVYWEH-MOPGFXCFSA-N
• XLogP: 5.95
• TPSA: 49.33 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.71
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[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]-3-cyclopentylpropan-1-one?

The IUPAC name of 1-[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]-3-cyclopentylpropan-1-one (CID 93117989) is 1-[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]-3-cyclopentylpropan-1-one.

What is the SMILES notation for 1-[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]-3-cyclopentylpropan-1-one?

The canonical SMILES for 1-[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]-3-cyclopentylpropan-1-one is CC[C@H](C)c1nc(N2CCN(C(=O)CCC3CCCC3)CC2)c2c3c(sc2n1)C[C@H](C)CC3.

What is the InChIKey of 1-[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]-3-cyclopentylpropan-1-one?

The InChIKey is INZXUGRHRVYWEH-MOPGFXCFSA-N. The full InChI is InChI=1S/C27H40N4OS/c1-4-19(3)25-28-26(24-21-11-9-18(2)17-22(21)33-27(24)29-25)31-15-13-30(14-16-31)23(32)12-10-20-7-5-6-8-20/h18-20H,4-17H2,1-3H3/t18-,19+/m1/s1.

What are the key properties of 1-[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]-3-cyclopentylpropan-1-one?

1-[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]-3-cyclopentylpropan-1-one has a molecular weight of 468.71 g/mol, XLogP of 5.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[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]-3-cyclopentylpropan-1-one is sourced from PubChem (CID 93117989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).