N-[4-(diethylamino)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

C26H32N4O2S2 — CID 4306519

About N-[4-(diethylamino)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-[4-(diethylamino)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 4306519) has the molecular formula C26H32N4O2S2 and a molecular weight of 496.70 g/mol. Its IUPAC name is N-[4-(diethylamino)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-[4-(diethylamino)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: 4306519
• Molecular Formula: C26H32N4O2S2
• Molecular Weight: 496.70 g/mol
• Exact Mass: 496.20
• IUPAC Name: N-[4-(diethylamino)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)Nc2ccc(N(CC)CC)cc2)nc2sc3c(c2c1=O)CCC(C)C3
• InChI: InChI=1S/C26H32N4O2S2/c1-5-14-30-25(32)23-20-13-8-17(4)15-21(20)34-24(23)28-26(30)33-16-22(31)27-18-9-11-19(12-10-18)29(6-2)7-3/h5,9-12,17H,1,6-8,13-16H2,2-4H3,(H,27,31)
• InChIKey: RTANGOYYTXRNCC-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.70
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(diethylamino)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-[4-(diethylamino)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 4306519) is N-[4-(diethylamino)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-[4-(diethylamino)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-[4-(diethylamino)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)Nc2ccc(N(CC)CC)cc2)nc2sc3c(c2c1=O)CCC(C)C3.

What is the InChIKey of N-[4-(diethylamino)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 RTANGOYYTXRNCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O2S2/c1-5-14-30-25(32)23-20-13-8-17(4)15-21(20)34-24(23)28-26(30)33-16-22(31)27-18-9-11-19(12-10-18)29(6-2)7-3/h5,9-12,17H,1,6-8,13-16H2,2-4H3,(H,27,31).

What are the key properties of N-[4-(diethylamino)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-[4-(diethylamino)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 496.70 g/mol, XLogP of 5.35, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(diethylamino)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 4306519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).