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

C23H22N4O2S3 — CID 55322786

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

N-(3,4-dimethylphenyl)-N-[4-[(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 55322786) has the molecular formula C23H22N4O2S3 and a molecular weight of 482.66 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-N-[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-(3,4-dimethylphenyl)-N-[4-[(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
• PubChem CID: 55322786
• Molecular Formula: C23H22N4O2S3
• Molecular Weight: 482.66 g/mol
• Exact Mass: 482.09
• IUPAC Name: N-(3,4-dimethylphenyl)-N-[4-[(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
• SMILES: C=CCn1c(SCc2csc(N(C(C)=O)c3ccc(C)c(C)c3)n2)nc2sccc2c1=O
• InChI: InChI=1S/C23H22N4O2S3/c1-5-9-26-21(29)19-8-10-30-20(19)25-22(26)31-12-17-13-32-23(24-17)27(16(4)28)18-7-6-14(2)15(3)11-18/h5-8,10-11,13H,1,9,12H2,2-4H3
• InChIKey: YEZOHLWEENZFBR-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 68.09 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.66
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	0
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-(3,4-dimethylphenyl)-N-[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-(3,4-dimethylphenyl)-N-[4-[(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide (CID 55322786) is N-(3,4-dimethylphenyl)-N-[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-(3,4-dimethylphenyl)-N-[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-(3,4-dimethylphenyl)-N-[4-[(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide is C=CCn1c(SCc2csc(N(C(C)=O)c3ccc(C)c(C)c3)n2)nc2sccc2c1=O.

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

The InChIKey is YEZOHLWEENZFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2S3/c1-5-9-26-21(29)19-8-10-30-20(19)25-22(26)31-12-17-13-32-23(24-17)27(16(4)28)18-7-6-14(2)15(3)11-18/h5-8,10-11,13H,1,9,12H2,2-4H3.

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

N-(3,4-dimethylphenyl)-N-[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 482.66 g/mol, XLogP of 5.69, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-dimethylphenyl)-N-[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 55322786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).