(6S)-6-(3-ethoxy-4-phenylmethoxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C30H32N4O3S — CID 137236116

IUPAC(6S)-6-(3-ethoxy-4-phenylmethoxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCCSC1=NN2C(=c3ccccc3=N[C@@H]2c2ccc(OCc3ccccc3)c(OCC)c2)C(=O)N1
InChIInChI=1S/C30H32N4O3S/c1-3-5-11-18-38-30-32-29(35)27-23-14-9-10-15-24(23)31-28(34(27)33-30)22-16-17-25(26(19-22)36-4-2)37-20-21-12-7-6-8-13-21/h6-10,12-17,19,28H,3-5,11,18,20H2,1-2H3,(H,32,33,35)/t28-/m0/s1
InChIKeyPNNYNZBCRQFWFI-NDEPHWFRSA-N
MW528.68 g/mol
LogP4.73
Rot. Bonds10

About (6S)-6-(3-ethoxy-4-phenylmethoxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

(6S)-6-(3-ethoxy-4-phenylmethoxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137236116) has the molecular formula C30H32N4O3S and a molecular weight of 528.68 g/mol. Its IUPAC name is (6S)-6-(3-ethoxy-4-phenylmethoxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name(6S)-6-(3-ethoxy-4-phenylmethoxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID137236116
Molecular FormulaC30H32N4O3S
Molecular Weight528.68 g/mol
Exact Mass528.22
IUPAC Name(6S)-6-(3-ethoxy-4-phenylmethoxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCCSC1=NN2C(=c3ccccc3=N[C@@H]2c2ccc(OCc3ccccc3)c(OCC)c2)C(=O)N1
InChIInChI=1S/C30H32N4O3S/c1-3-5-11-18-38-30-32-29(35)27-23-14-9-10-15-24(23)31-28(34(27)33-30)22-16-17-25(26(19-22)36-4-2)37-20-21-12-7-6-8-13-21/h6-10,12-17,19,28H,3-5,11,18,20H2,1-2H3,(H,32,33,35)/t28-/m0/s1
InChIKeyPNNYNZBCRQFWFI-NDEPHWFRSA-N
XLogP4.73
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.68
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-(3-ethoxy-4-phenylmethoxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of (6S)-6-(3-ethoxy-4-phenylmethoxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 137236116) is (6S)-6-(3-ethoxy-4-phenylmethoxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for (6S)-6-(3-ethoxy-4-phenylmethoxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for (6S)-6-(3-ethoxy-4-phenylmethoxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCCCCSC1=NN2C(=c3ccccc3=N[C@@H]2c2ccc(OCc3ccccc3)c(OCC)c2)C(=O)N1.
What is the InChIKey of (6S)-6-(3-ethoxy-4-phenylmethoxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is PNNYNZBCRQFWFI-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H32N4O3S/c1-3-5-11-18-38-30-32-29(35)27-23-14-9-10-15-24(23)31-28(34(27)33-30)22-16-17-25(26(19-22)36-4-2)37-20-21-12-7-6-8-13-21/h6-10,12-17,19,28H,3-5,11,18,20H2,1-2H3,(H,32,33,35)/t28-/m0/s1.
What are the key properties of (6S)-6-(3-ethoxy-4-phenylmethoxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
(6S)-6-(3-ethoxy-4-phenylmethoxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 528.68 g/mol, XLogP of 4.73, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(3-ethoxy-4-phenylmethoxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137236116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).