6-acetyl-5-methyl-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one

C16H17N5O2S2 — CID 7882490

About 6-acetyl-5-methyl-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one

6-acetyl-5-methyl-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 7882490) has the molecular formula C16H17N5O2S2 and a molecular weight of 375.48 g/mol. Its IUPAC name is 6-acetyl-5-methyl-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-acetyl-5-methyl-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
• PubChem CID: 7882490
• Molecular Formula: C16H17N5O2S2
• Molecular Weight: 375.48 g/mol
• Exact Mass: 375.08
• IUPAC Name: 6-acetyl-5-methyl-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
• SMILES: C=CCn1c(C)nnc1SCc1nc2sc(C(C)=O)c(C)c2c(=O)[nH]1
• InChI: InChI=1S/C16H17N5O2S2/c1-5-6-21-10(4)19-20-16(21)24-7-11-17-14(23)12-8(2)13(9(3)22)25-15(12)18-11/h5H,1,6-7H2,2-4H3,(H,17,18,23)
• InChIKey: ALCSBYQJBMLCGP-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 93.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	375.48
LogP ≤ 5	2.87
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 6-acetyl-5-methyl-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one?

The IUPAC name of 6-acetyl-5-methyl-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 7882490) is 6-acetyl-5-methyl-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 6-acetyl-5-methyl-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one?

The canonical SMILES for 6-acetyl-5-methyl-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one is C=CCn1c(C)nnc1SCc1nc2sc(C(C)=O)c(C)c2c(=O)[nH]1.

What is the InChIKey of 6-acetyl-5-methyl-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one?

The InChIKey is ALCSBYQJBMLCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2S2/c1-5-6-21-10(4)19-20-16(21)24-7-11-17-14(23)12-8(2)13(9(3)22)25-15(12)18-11/h5H,1,6-7H2,2-4H3,(H,17,18,23).

What are the key properties of 6-acetyl-5-methyl-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one?

6-acetyl-5-methyl-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 375.48 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-acetyl-5-methyl-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 7882490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).