3-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-7-methoxychromen-2-one

C20H15ClN2O3S — CID 15988454

About 3-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-7-methoxychromen-2-one

3-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-7-methoxychromen-2-one (PubChem CID 15988454) has the molecular formula C20H15ClN2O3S and a molecular weight of 398.87 g/mol. Its IUPAC name is 3-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-7-methoxychromen-2-one.

Molecular Properties

• Compound Name: 3-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-7-methoxychromen-2-one
• PubChem CID: 15988454
• Molecular Formula: C20H15ClN2O3S
• Molecular Weight: 398.87 g/mol
• Exact Mass: 398.05
• IUPAC Name: 3-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-7-methoxychromen-2-one
• SMILES: COc1ccc2cc(-c3nc(Cl)c4c5c(sc4n3)CCCC5)c(=O)oc2c1
• InChI: InChI=1S/C20H15ClN2O3S/c1-25-11-7-6-10-8-13(20(24)26-14(10)9-11)18-22-17(21)16-12-4-2-3-5-15(12)27-19(16)23-18/h6-9H,2-5H2,1H3
• InChIKey: UPZWVVMKNPFTNL-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 65.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.87
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-7-methoxychromen-2-one?

The IUPAC name of 3-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-7-methoxychromen-2-one (CID 15988454) is 3-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-7-methoxychromen-2-one.

What is the SMILES notation for 3-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-7-methoxychromen-2-one?

The canonical SMILES for 3-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-7-methoxychromen-2-one is COc1ccc2cc(-c3nc(Cl)c4c5c(sc4n3)CCCC5)c(=O)oc2c1.

What is the InChIKey of 3-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-7-methoxychromen-2-one?

The InChIKey is UPZWVVMKNPFTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2O3S/c1-25-11-7-6-10-8-13(20(24)26-14(10)9-11)18-22-17(21)16-12-4-2-3-5-15(12)27-19(16)23-18/h6-9H,2-5H2,1H3.

What are the key properties of 3-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-7-methoxychromen-2-one?

3-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-7-methoxychromen-2-one has a molecular weight of 398.87 g/mol, XLogP of 5.01, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-7-methoxychromen-2-one is sourced from PubChem (CID 15988454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).