N-[2-(difluoromethoxy)phenyl]-2-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide

C23H23F2N3O3S2 — CID 3289830

About N-[2-(difluoromethoxy)phenyl]-2-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide

N-[2-(difluoromethoxy)phenyl]-2-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 3289830) has the molecular formula C23H23F2N3O3S2 and a molecular weight of 491.59 g/mol. Its IUPAC name is N-[2-(difluoromethoxy)phenyl]-2-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[2-(difluoromethoxy)phenyl]-2-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
• PubChem CID: 3289830
• Molecular Formula: C23H23F2N3O3S2
• Molecular Weight: 491.59 g/mol
• Exact Mass: 491.11
• IUPAC Name: N-[2-(difluoromethoxy)phenyl]-2-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2ccccc2OC(F)F)nc2sc3c(c2c1=O)CCC(C)C3
• InChI: InChI=1S/C23H23F2N3O3S2/c1-3-10-28-21(30)19-14-9-8-13(2)11-17(14)33-20(19)27-23(28)32-12-18(29)26-15-6-4-5-7-16(15)31-22(24)25/h3-7,13,22H,1,8-12H2,2H3,(H,26,29)
• InChIKey: BPYJYJFZPRSZCI-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 73.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.59
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(difluoromethoxy)phenyl]-2-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?

The IUPAC name of N-[2-(difluoromethoxy)phenyl]-2-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide (CID 3289830) is N-[2-(difluoromethoxy)phenyl]-2-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide.

What is the SMILES notation for N-[2-(difluoromethoxy)phenyl]-2-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?

The canonical SMILES for N-[2-(difluoromethoxy)phenyl]-2-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2ccccc2OC(F)F)nc2sc3c(c2c1=O)CCC(C)C3.

What is the InChIKey of N-[2-(difluoromethoxy)phenyl]-2-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?

The InChIKey is BPYJYJFZPRSZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N3O3S2/c1-3-10-28-21(30)19-14-9-8-13(2)11-17(14)33-20(19)27-23(28)32-12-18(29)26-15-6-4-5-7-16(15)31-22(24)25/h3-7,13,22H,1,8-12H2,2H3,(H,26,29).

What are the key properties of N-[2-(difluoromethoxy)phenyl]-2-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?

N-[2-(difluoromethoxy)phenyl]-2-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 491.59 g/mol, XLogP of 5.10, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(difluoromethoxy)phenyl]-2-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 3289830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).