7-tert-butyl-2-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C27H33ClN4O2S — CID 46287847

About 7-tert-butyl-2-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

7-tert-butyl-2-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 46287847) has the molecular formula C27H33ClN4O2S and a molecular weight of 513.11 g/mol. Its IUPAC name is 7-tert-butyl-2-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 7-tert-butyl-2-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
• PubChem CID: 46287847
• Molecular Formula: C27H33ClN4O2S
• Molecular Weight: 513.11 g/mol
• Exact Mass: 512.20
• IUPAC Name: 7-tert-butyl-2-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
• SMILES: CC(C)(C)C1CCc2c(sc3nc(CCC(=O)N4CCN(c5cccc(Cl)c5)CC4)[nH]c(=O)c23)C1
• InChI: InChI=1S/C27H33ClN4O2S/c1-27(2,3)17-7-8-20-21(15-17)35-26-24(20)25(34)29-22(30-26)9-10-23(33)32-13-11-31(12-14-32)19-6-4-5-18(28)16-19/h4-6,16-17H,7-15H2,1-3H3,(H,29,30,34)
• InChIKey: NFDQFUFKGDWGFM-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 69.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.11
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-2-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The IUPAC name of 7-tert-butyl-2-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 46287847) is 7-tert-butyl-2-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 7-tert-butyl-2-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for 7-tert-butyl-2-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is CC(C)(C)C1CCc2c(sc3nc(CCC(=O)N4CCN(c5cccc(Cl)c5)CC4)[nH]c(=O)c23)C1.

What is the InChIKey of 7-tert-butyl-2-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The InChIKey is NFDQFUFKGDWGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN4O2S/c1-27(2,3)17-7-8-20-21(15-17)35-26-24(20)25(34)29-22(30-26)9-10-23(33)32-13-11-31(12-14-32)19-6-4-5-18(28)16-19/h4-6,16-17H,7-15H2,1-3H3,(H,29,30,34).

What are the key properties of 7-tert-butyl-2-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?

7-tert-butyl-2-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 513.11 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-tert-butyl-2-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 46287847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).