3-(2-methoxyphenyl)-2-[[(5S)-2-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C28H27N3O3S3 — CID 2452261

About 3-(2-methoxyphenyl)-2-[[(5S)-2-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

3-(2-methoxyphenyl)-2-[[(5S)-2-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 2452261) has the molecular formula C28H27N3O3S3 and a molecular weight of 549.74 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-2-[[(5S)-2-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-(2-methoxyphenyl)-2-[[(5S)-2-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• PubChem CID: 2452261
• Molecular Formula: C28H27N3O3S3
• Molecular Weight: 549.74 g/mol
• Exact Mass: 549.12
• IUPAC Name: 3-(2-methoxyphenyl)-2-[[(5S)-2-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• SMILES: COc1ccc(C2=NC[C@@H](CSc3nc4sc5c(c4c(=O)n3-c3ccccc3OC)CCCC5)S2)cc1
• InChI: InChI=1S/C28H27N3O3S3/c1-33-18-13-11-17(12-14-18)25-29-15-19(36-25)16-35-28-30-26-24(20-7-3-6-10-23(20)37-26)27(32)31(28)21-8-4-5-9-22(21)34-2/h4-5,8-9,11-14,19H,3,6-7,10,15-16H2,1-2H3/t19-/m0/s1
• InChIKey: ZLAXWIVJYLGAPP-IBGZPJMESA-N
• XLogP: 6.00
• TPSA: 65.71 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.74
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-(2-methoxyphenyl)-2-[[(5S)-2-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 2452261) is 3-(2-methoxyphenyl)-2-[[(5S)-2-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

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

The canonical SMILES for 3-(2-methoxyphenyl)-2-[[(5S)-2-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is COc1ccc(C2=NC[C@@H](CSc3nc4sc5c(c4c(=O)n3-c3ccccc3OC)CCCC5)S2)cc1.

What is the InChIKey of 3-(2-methoxyphenyl)-2-[[(5S)-2-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The InChIKey is ZLAXWIVJYLGAPP-IBGZPJMESA-N. The full InChI is InChI=1S/C28H27N3O3S3/c1-33-18-13-11-17(12-14-18)25-29-15-19(36-25)16-35-28-30-26-24(20-7-3-6-10-23(20)37-26)27(32)31(28)21-8-4-5-9-22(21)34-2/h4-5,8-9,11-14,19H,3,6-7,10,15-16H2,1-2H3/t19-/m0/s1.

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

3-(2-methoxyphenyl)-2-[[(5S)-2-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 549.74 g/mol, XLogP of 6.00, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-methoxyphenyl)-2-[[(5S)-2-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2452261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).