(6S)-3-[(2-fluorophenyl)methylsulfanyl]-6-(3-methoxy-2-phenylmethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C31H25FN4O3S — CID 137236275

IUPAC(6S)-3-[(2-fluorophenyl)methylsulfanyl]-6-(3-methoxy-2-phenylmethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCOc1cccc([C@H]2N=c3ccccc3=C3C(=O)NC(SCc4ccccc4F)=NN32)c1OCc1ccccc1
InChIInChI=1S/C31H25FN4O3S/c1-38-26-17-9-14-23(28(26)39-18-20-10-3-2-4-11-20)29-33-25-16-8-6-13-22(25)27-30(37)34-31(35-36(27)29)40-19-21-12-5-7-15-24(21)32/h2-17,29H,18-19H2,1H3,(H,34,35,37)/t29-/m0/s1
InChIKeyFFHYBESXOVZJRM-LJAQVGFWSA-N
MW552.63 g/mol
LogP4.49
Rot. Bonds7

About (6S)-3-[(2-fluorophenyl)methylsulfanyl]-6-(3-methoxy-2-phenylmethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

(6S)-3-[(2-fluorophenyl)methylsulfanyl]-6-(3-methoxy-2-phenylmethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137236275) has the molecular formula C31H25FN4O3S and a molecular weight of 552.63 g/mol. Its IUPAC name is (6S)-3-[(2-fluorophenyl)methylsulfanyl]-6-(3-methoxy-2-phenylmethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name(6S)-3-[(2-fluorophenyl)methylsulfanyl]-6-(3-methoxy-2-phenylmethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID137236275
Molecular FormulaC31H25FN4O3S
Molecular Weight552.63 g/mol
Exact Mass552.16
IUPAC Name(6S)-3-[(2-fluorophenyl)methylsulfanyl]-6-(3-methoxy-2-phenylmethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCOc1cccc([C@H]2N=c3ccccc3=C3C(=O)NC(SCc4ccccc4F)=NN32)c1OCc1ccccc1
InChIInChI=1S/C31H25FN4O3S/c1-38-26-17-9-14-23(28(26)39-18-20-10-3-2-4-11-20)29-33-25-16-8-6-13-22(25)27-30(37)34-31(35-36(27)29)40-19-21-12-5-7-15-24(21)32/h2-17,29H,18-19H2,1H3,(H,34,35,37)/t29-/m0/s1
InChIKeyFFHYBESXOVZJRM-LJAQVGFWSA-N
XLogP4.49
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.63
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (6S)-3-[(2-fluorophenyl)methylsulfanyl]-6-(3-methoxy-2-phenylmethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-3-[(2-fluorophenyl)methylsulfanyl]-6-(3-methoxy-2-phenylmethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of (6S)-3-[(2-fluorophenyl)methylsulfanyl]-6-(3-methoxy-2-phenylmethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 137236275) is (6S)-3-[(2-fluorophenyl)methylsulfanyl]-6-(3-methoxy-2-phenylmethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for (6S)-3-[(2-fluorophenyl)methylsulfanyl]-6-(3-methoxy-2-phenylmethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for (6S)-3-[(2-fluorophenyl)methylsulfanyl]-6-(3-methoxy-2-phenylmethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is COc1cccc([C@H]2N=c3ccccc3=C3C(=O)NC(SCc4ccccc4F)=NN32)c1OCc1ccccc1.
What is the InChIKey of (6S)-3-[(2-fluorophenyl)methylsulfanyl]-6-(3-methoxy-2-phenylmethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is FFHYBESXOVZJRM-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H25FN4O3S/c1-38-26-17-9-14-23(28(26)39-18-20-10-3-2-4-11-20)29-33-25-16-8-6-13-22(25)27-30(37)34-31(35-36(27)29)40-19-21-12-5-7-15-24(21)32/h2-17,29H,18-19H2,1H3,(H,34,35,37)/t29-/m0/s1.
What are the key properties of (6S)-3-[(2-fluorophenyl)methylsulfanyl]-6-(3-methoxy-2-phenylmethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
(6S)-3-[(2-fluorophenyl)methylsulfanyl]-6-(3-methoxy-2-phenylmethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 552.63 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-[(2-fluorophenyl)methylsulfanyl]-6-(3-methoxy-2-phenylmethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137236275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).