6-(4-chlorophenyl)-3-[3-methoxy-4-[2-[(5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxy]phenyl]thieno[3,2-d]pyrimidin-4-one

C28H29ClN2O9S — CID 91594692

About 6-(4-chlorophenyl)-3-[3-methoxy-4-[2-[(5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxy]phenyl]thieno[3,2-d]pyrimidin-4-one

6-(4-chlorophenyl)-3-[3-methoxy-4-[2-[(5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxy]phenyl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 91594692) has the molecular formula C28H29ClN2O9S and a molecular weight of 605.07 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-3-[3-methoxy-4-[2-[(5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxy]phenyl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-(4-chlorophenyl)-3-[3-methoxy-4-[2-[(5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxy]phenyl]thieno[3,2-d]pyrimidin-4-one
• PubChem CID: 91594692
• Molecular Formula: C28H29ClN2O9S
• Molecular Weight: 605.07 g/mol
• Exact Mass: 604.13
• IUPAC Name: 6-(4-chlorophenyl)-3-[3-methoxy-4-[2-[(5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxy]phenyl]thieno[3,2-d]pyrimidin-4-one
• SMILES: COc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OCC(C)OC1O[C@H](CO)[C@@H](O)C(O)C1O
• InChI: InChI=1S/C28H29ClN2O9S/c1-14(39-28-25(35)24(34)23(33)21(11-32)40-28)12-38-19-8-7-17(9-20(19)37-2)31-13-30-18-10-22(41-26(18)27(31)36)15-3-5-16(29)6-4-15/h3-10,13-14,21,23-25,28,32-35H,11-12H2,1-2H3/t14?,21-,23-,24?,25?,28?/m1/s1
• InChIKey: HXWDPFWFEYKWPH-NXCGFSHGSA-N
• XLogP: 2.36
• TPSA: 152.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.07
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-3-[3-methoxy-4-[2-[(5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxy]phenyl]thieno[3,2-d]pyrimidin-4-one?

The IUPAC name of 6-(4-chlorophenyl)-3-[3-methoxy-4-[2-[(5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxy]phenyl]thieno[3,2-d]pyrimidin-4-one (CID 91594692) is 6-(4-chlorophenyl)-3-[3-methoxy-4-[2-[(5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxy]phenyl]thieno[3,2-d]pyrimidin-4-one.

What is the SMILES notation for 6-(4-chlorophenyl)-3-[3-methoxy-4-[2-[(5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxy]phenyl]thieno[3,2-d]pyrimidin-4-one?

The canonical SMILES for 6-(4-chlorophenyl)-3-[3-methoxy-4-[2-[(5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxy]phenyl]thieno[3,2-d]pyrimidin-4-one is COc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OCC(C)OC1O[C@H](CO)[C@@H](O)C(O)C1O.

What is the InChIKey of 6-(4-chlorophenyl)-3-[3-methoxy-4-[2-[(5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxy]phenyl]thieno[3,2-d]pyrimidin-4-one?

The InChIKey is HXWDPFWFEYKWPH-NXCGFSHGSA-N. The full InChI is InChI=1S/C28H29ClN2O9S/c1-14(39-28-25(35)24(34)23(33)21(11-32)40-28)12-38-19-8-7-17(9-20(19)37-2)31-13-30-18-10-22(41-26(18)27(31)36)15-3-5-16(29)6-4-15/h3-10,13-14,21,23-25,28,32-35H,11-12H2,1-2H3/t14?,21-,23-,24?,25?,28?/m1/s1.

What are the key properties of 6-(4-chlorophenyl)-3-[3-methoxy-4-[2-[(5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxy]phenyl]thieno[3,2-d]pyrimidin-4-one?

6-(4-chlorophenyl)-3-[3-methoxy-4-[2-[(5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxy]phenyl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 605.07 g/mol, XLogP of 2.36, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-chlorophenyl)-3-[3-methoxy-4-[2-[(5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxy]phenyl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 91594692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).