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

C30H31FN2O4S2 — CID 18849259

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

7-tert-butyl-2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 18849259) has the molecular formula C30H31FN2O4S2 and a molecular weight of 566.72 g/mol. Its IUPAC name is 7-tert-butyl-2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 7-tert-butyl-2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• PubChem CID: 18849259
• Molecular Formula: C30H31FN2O4S2
• Molecular Weight: 566.72 g/mol
• Exact Mass: 566.17
• IUPAC Name: 7-tert-butyl-2-[2-(3-fluoro-4-methoxyphenyl)-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(OC)c(F)c3)nc3sc4c(c3c2=O)CCC(C(C)(C)C)C4)cc1
• InChI: InChI=1S/C30H31FN2O4S2/c1-30(2,3)18-7-12-21-25(15-18)39-27-26(21)28(35)33(19-8-10-20(36-4)11-9-19)29(32-27)38-16-23(34)17-6-13-24(37-5)22(31)14-17/h6,8-11,13-14,18H,7,12,15-16H2,1-5H3
• InChIKey: AKIMGMIXEXVELK-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 70.42 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.72
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 7-tert-butyl-2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 18849259) is 7-tert-butyl-2-[2-(3-fluoro-4-methoxyphenyl)-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 7-tert-butyl-2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for 7-tert-butyl-2-[2-(3-fluoro-4-methoxyphenyl)-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(OC)c(F)c3)nc3sc4c(c3c2=O)CCC(C(C)(C)C)C4)cc1.

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

The InChIKey is AKIMGMIXEXVELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN2O4S2/c1-30(2,3)18-7-12-21-25(15-18)39-27-26(21)28(35)33(19-8-10-20(36-4)11-9-19)29(32-27)38-16-23(34)17-6-13-24(37-5)22(31)14-17/h6,8-11,13-14,18H,7,12,15-16H2,1-5H3.

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

7-tert-butyl-2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 566.72 g/mol, XLogP of 6.73, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-tert-butyl-2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 18849259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).