N-(5-chloro-2-hydroxyphenyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide

C17H16ClN3O3S2 — CID 45491987

About N-(5-chloro-2-hydroxyphenyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide

N-(5-chloro-2-hydroxyphenyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide (PubChem CID 45491987) has the molecular formula C17H16ClN3O3S2 and a molecular weight of 409.92 g/mol. Its IUPAC name is N-(5-chloro-2-hydroxyphenyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(5-chloro-2-hydroxyphenyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
• PubChem CID: 45491987
• Molecular Formula: C17H16ClN3O3S2
• Molecular Weight: 409.92 g/mol
• Exact Mass: 409.03
• IUPAC Name: N-(5-chloro-2-hydroxyphenyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
• SMILES: Cc1sc2nc(CSCC(=O)Nc3cc(Cl)ccc3O)[nH]c(=O)c2c1C
• InChI: InChI=1S/C17H16ClN3O3S2/c1-8-9(2)26-17-15(8)16(24)20-13(21-17)6-25-7-14(23)19-11-5-10(18)3-4-12(11)22/h3-5,22H,6-7H2,1-2H3,(H,19,23)(H,20,21,24)
• InChIKey: OOWPDCJGZIFBLQ-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 95.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.92
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-hydroxyphenyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide?

The IUPAC name of N-(5-chloro-2-hydroxyphenyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide (CID 45491987) is N-(5-chloro-2-hydroxyphenyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide.

What is the SMILES notation for N-(5-chloro-2-hydroxyphenyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide?

The canonical SMILES for N-(5-chloro-2-hydroxyphenyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide is Cc1sc2nc(CSCC(=O)Nc3cc(Cl)ccc3O)[nH]c(=O)c2c1C.

What is the InChIKey of N-(5-chloro-2-hydroxyphenyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide?

The InChIKey is OOWPDCJGZIFBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O3S2/c1-8-9(2)26-17-15(8)16(24)20-13(21-17)6-25-7-14(23)19-11-5-10(18)3-4-12(11)22/h3-5,22H,6-7H2,1-2H3,(H,19,23)(H,20,21,24).

What are the key properties of N-(5-chloro-2-hydroxyphenyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide?

N-(5-chloro-2-hydroxyphenyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide has a molecular weight of 409.92 g/mol, XLogP of 3.83, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-2-hydroxyphenyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide is sourced from PubChem (CID 45491987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).