N-(2-methylphenyl)-2-[4-[(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide

C22H20N4O2S3 — CID 112784891

About N-(2-methylphenyl)-2-[4-[(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide

N-(2-methylphenyl)-2-[4-[(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 112784891) has the molecular formula C22H20N4O2S3 and a molecular weight of 468.63 g/mol. Its IUPAC name is N-(2-methylphenyl)-2-[4-[(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: N-(2-methylphenyl)-2-[4-[(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
• PubChem CID: 112784891
• Molecular Formula: C22H20N4O2S3
• Molecular Weight: 468.63 g/mol
• Exact Mass: 468.07
• IUPAC Name: N-(2-methylphenyl)-2-[4-[(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
• SMILES: C=CCn1c(SCc2csc(CC(=O)Nc3ccccc3C)n2)nc2sccc2c1=O
• InChI: InChI=1S/C22H20N4O2S3/c1-3-9-26-21(28)16-8-10-29-20(16)25-22(26)31-13-15-12-30-19(23-15)11-18(27)24-17-7-5-4-6-14(17)2/h3-8,10,12H,1,9,11,13H2,2H3,(H,24,27)
• InChIKey: ZWLCFGNYWYLKRG-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 76.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.63
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-methylphenyl)-2-[4-[(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide?

The IUPAC name of N-(2-methylphenyl)-2-[4-[(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide (CID 112784891) is N-(2-methylphenyl)-2-[4-[(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide.

What is the SMILES notation for N-(2-methylphenyl)-2-[4-[(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide?

The canonical SMILES for N-(2-methylphenyl)-2-[4-[(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide is C=CCn1c(SCc2csc(CC(=O)Nc3ccccc3C)n2)nc2sccc2c1=O.

What is the InChIKey of N-(2-methylphenyl)-2-[4-[(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide?

The InChIKey is ZWLCFGNYWYLKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S3/c1-3-9-26-21(28)16-8-10-29-20(16)25-22(26)31-13-15-12-30-19(23-15)11-18(27)24-17-7-5-4-6-14(17)2/h3-8,10,12H,1,9,11,13H2,2H3,(H,24,27).

What are the key properties of N-(2-methylphenyl)-2-[4-[(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide?

N-(2-methylphenyl)-2-[4-[(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 468.63 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methylphenyl)-2-[4-[(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 112784891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).