2-[[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C24H25N5O4S — CID 26885353

About 2-[[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-[[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 26885353) has the molecular formula C24H25N5O4S and a molecular weight of 479.56 g/mol. Its IUPAC name is 2-[[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
• PubChem CID: 26885353
• Molecular Formula: C24H25N5O4S
• Molecular Weight: 479.56 g/mol
• Exact Mass: 479.16
• IUPAC Name: 2-[[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
• SMILES: O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N1CCN(Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1
• InChI: InChI=1S/C24H25N5O4S/c30-21(10-7-16-5-8-17(9-6-16)29(32)33)28-13-11-27(12-14-28)15-20-25-23(31)22-18-3-1-2-4-19(18)34-24(22)26-20/h5-10H,1-4,11-15H2,(H,25,26,31)/b10-7+
• InChIKey: NDDFHUBBRHFNTN-JXMROGBWSA-N
• XLogP: 3.13
• TPSA: 112.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.56
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The IUPAC name of 2-[[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 26885353) is 2-[[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 2-[[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for 2-[[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N1CCN(Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1.

What is the InChIKey of 2-[[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The InChIKey is NDDFHUBBRHFNTN-JXMROGBWSA-N. The full InChI is InChI=1S/C24H25N5O4S/c30-21(10-7-16-5-8-17(9-6-16)29(32)33)28-13-11-27(12-14-28)15-20-25-23(31)22-18-3-1-2-4-19(18)34-24(22)26-20/h5-10H,1-4,11-15H2,(H,25,26,31)/b10-7+.

What are the key properties of 2-[[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?

2-[[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 479.56 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 26885353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).