2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C23H19ClN2O3S3 — CID 2434580

About 2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 2434580) has the molecular formula C23H19ClN2O3S3 and a molecular weight of 503.07 g/mol. Its IUPAC name is 2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• PubChem CID: 2434580
• Molecular Formula: C23H19ClN2O3S3
• Molecular Weight: 503.07 g/mol
• Exact Mass: 502.02
• IUPAC Name: 2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• SMILES: COc1ccc(-n2c(SCC(=O)c3ccc(Cl)s3)nc3sc4c(c3c2=O)CCCC4)cc1
• InChI: InChI=1S/C23H19ClN2O3S3/c1-29-14-8-6-13(7-9-14)26-22(28)20-15-4-2-3-5-17(15)32-21(20)25-23(26)30-12-16(27)18-10-11-19(24)31-18/h6-11H,2-5,12H2,1H3
• InChIKey: RZXBOPGSVAPFSE-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 61.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.07
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 2434580) is 2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

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

The canonical SMILES for 2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is COc1ccc(-n2c(SCC(=O)c3ccc(Cl)s3)nc3sc4c(c3c2=O)CCCC4)cc1.

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

The InChIKey is RZXBOPGSVAPFSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O3S3/c1-29-14-8-6-13(7-9-14)26-22(28)20-15-4-2-3-5-17(15)32-21(20)25-23(26)30-12-16(27)18-10-11-19(24)31-18/h6-11H,2-5,12H2,1H3.

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

2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 503.07 g/mol, XLogP of 6.02, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2434580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).