2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one

C27H18N2O3S3 — CID 2555498

About 2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one

2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one (PubChem CID 2555498) has the molecular formula C27H18N2O3S3 and a molecular weight of 514.65 g/mol. Its IUPAC name is 2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
• PubChem CID: 2555498
• Molecular Formula: C27H18N2O3S3
• Molecular Weight: 514.65 g/mol
• Exact Mass: 514.05
• IUPAC Name: 2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
• SMILES: C=CCn1c(SCc2cc(=O)oc3ccc4ccccc4c23)nc2scc(-c3cccs3)c2c1=O
• InChI: InChI=1S/C27H18N2O3S3/c1-2-11-29-26(31)24-19(21-8-5-12-33-21)15-34-25(24)28-27(29)35-14-17-13-22(30)32-20-10-9-16-6-3-4-7-18(16)23(17)20/h2-10,12-13,15H,1,11,14H2
• InChIKey: NEWNWTOYMNVJIP-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 65.10 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.65
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one?

The IUPAC name of 2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one (CID 2555498) is 2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one?

The canonical SMILES for 2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one is C=CCn1c(SCc2cc(=O)oc3ccc4ccccc4c23)nc2scc(-c3cccs3)c2c1=O.

What is the InChIKey of 2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one?

The InChIKey is NEWNWTOYMNVJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18N2O3S3/c1-2-11-29-26(31)24-19(21-8-5-12-33-21)15-34-25(24)28-27(29)35-14-17-13-22(30)32-20-10-9-16-6-3-4-7-18(16)23(17)20/h2-10,12-13,15H,1,11,14H2.

What are the key properties of 2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one?

2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 514.65 g/mol, XLogP of 6.92, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2555498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).