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

C22H21F2N3O3S2 — CID 3976724

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

N-[4-(difluoromethoxy)phenyl]-2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 3976724) has the molecular formula C22H21F2N3O3S2 and a molecular weight of 477.56 g/mol. Its IUPAC name is N-[4-(difluoromethoxy)phenyl]-2-[(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-[4-(difluoromethoxy)phenyl]-2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
• PubChem CID: 3976724
• Molecular Formula: C22H21F2N3O3S2
• Molecular Weight: 477.56 g/mol
• Exact Mass: 477.10
• IUPAC Name: N-[4-(difluoromethoxy)phenyl]-2-[(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)Nc2ccc(OC(F)F)cc2)nc2sc3c(c2c1=O)CCCC3
• InChI: InChI=1S/C22H21F2N3O3S2/c1-2-11-27-20(29)18-15-5-3-4-6-16(15)32-19(18)26-22(27)31-12-17(28)25-13-7-9-14(10-8-13)30-21(23)24/h2,7-10,21H,1,3-6,11-12H2,(H,25,28)
• InChIKey: JLYQDJAMSSYYGJ-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 73.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.56
LogP ≤ 5	4.86
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-[4-(difluoromethoxy)phenyl]-2-[(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-[4-(difluoromethoxy)phenyl]-2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide (CID 3976724) is N-[4-(difluoromethoxy)phenyl]-2-[(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-[4-(difluoromethoxy)phenyl]-2-[(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-[4-(difluoromethoxy)phenyl]-2-[(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)Nc2ccc(OC(F)F)cc2)nc2sc3c(c2c1=O)CCCC3.

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

The InChIKey is JLYQDJAMSSYYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3O3S2/c1-2-11-27-20(29)18-15-5-3-4-6-16(15)32-19(18)26-22(27)31-12-17(28)25-13-7-9-14(10-8-13)30-21(23)24/h2,7-10,21H,1,3-6,11-12H2,(H,25,28).

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

N-[4-(difluoromethoxy)phenyl]-2-[(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 477.56 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(difluoromethoxy)phenyl]-2-[(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 3976724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).