(5S)-5-(3-phenylmethoxyphenyl)-2-prop-2-enylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione

C27H25N3O3S — CID 135916008

About (5S)-5-(3-phenylmethoxyphenyl)-2-prop-2-enylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione

(5S)-5-(3-phenylmethoxyphenyl)-2-prop-2-enylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione (PubChem CID 135916008) has the molecular formula C27H25N3O3S and a molecular weight of 471.58 g/mol. Its IUPAC name is (5S)-5-(3-phenylmethoxyphenyl)-2-prop-2-enylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione.

Molecular Properties

• Compound Name: (5S)-5-(3-phenylmethoxyphenyl)-2-prop-2-enylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
• PubChem CID: 135916008
• Molecular Formula: C27H25N3O3S
• Molecular Weight: 471.58 g/mol
• Exact Mass: 471.16
• IUPAC Name: (5S)-5-(3-phenylmethoxyphenyl)-2-prop-2-enylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
• SMILES: C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1cccc(OCc3ccccc3)c1)C1=C(CCCC1=O)N2
• InChI: InChI=1S/C27H25N3O3S/c1-2-14-34-27-29-25-24(26(32)30-27)22(23-20(28-25)12-7-13-21(23)31)18-10-6-11-19(15-18)33-16-17-8-4-3-5-9-17/h2-6,8-11,15,22H,1,7,12-14,16H2,(H2,28,29,30,32)/t22-/m0/s1
• InChIKey: DHZIGSQQEIXIPZ-QFIPXVFZSA-N
• XLogP: 5.19
• TPSA: 84.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.58
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(3-phenylmethoxyphenyl)-2-prop-2-enylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?

The IUPAC name of (5S)-5-(3-phenylmethoxyphenyl)-2-prop-2-enylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione (CID 135916008) is (5S)-5-(3-phenylmethoxyphenyl)-2-prop-2-enylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione.

What is the SMILES notation for (5S)-5-(3-phenylmethoxyphenyl)-2-prop-2-enylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?

The canonical SMILES for (5S)-5-(3-phenylmethoxyphenyl)-2-prop-2-enylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione is C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1cccc(OCc3ccccc3)c1)C1=C(CCCC1=O)N2.

What is the InChIKey of (5S)-5-(3-phenylmethoxyphenyl)-2-prop-2-enylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?

The InChIKey is DHZIGSQQEIXIPZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H25N3O3S/c1-2-14-34-27-29-25-24(26(32)30-27)22(23-20(28-25)12-7-13-21(23)31)18-10-6-11-19(15-18)33-16-17-8-4-3-5-9-17/h2-6,8-11,15,22H,1,7,12-14,16H2,(H2,28,29,30,32)/t22-/m0/s1.

What are the key properties of (5S)-5-(3-phenylmethoxyphenyl)-2-prop-2-enylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?

(5S)-5-(3-phenylmethoxyphenyl)-2-prop-2-enylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione has a molecular weight of 471.58 g/mol, XLogP of 5.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-(3-phenylmethoxyphenyl)-2-prop-2-enylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione is sourced from PubChem (CID 135916008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).