(6R)-6-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C27H25ClN4O3S — CID 137235813

IUPAC(6R)-6-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCOc1cc([C@@H]2N=c3ccccc3=C3C(=O)NC(SCC)=NN32)cc(Cl)c1OCc1ccccc1
InChIInChI=1S/C27H25ClN4O3S/c1-3-34-22-15-18(14-20(28)24(22)35-16-17-10-6-5-7-11-17)25-29-21-13-9-8-12-19(21)23-26(33)30-27(36-4-2)31-32(23)25/h5-15,25H,3-4,16H2,1-2H3,(H,30,31,33)/t25-/m1/s1
InChIKeyBGHUPDVPVSQANS-RUZDIDTESA-N
MW521.04 g/mol
LogP4.21
Rot. Bonds7

About (6R)-6-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

(6R)-6-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137235813) has the molecular formula C27H25ClN4O3S and a molecular weight of 521.04 g/mol. Its IUPAC name is (6R)-6-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name(6R)-6-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID137235813
Molecular FormulaC27H25ClN4O3S
Molecular Weight521.04 g/mol
Exact Mass520.13
IUPAC Name(6R)-6-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCOc1cc([C@@H]2N=c3ccccc3=C3C(=O)NC(SCC)=NN32)cc(Cl)c1OCc1ccccc1
InChIInChI=1S/C27H25ClN4O3S/c1-3-34-22-15-18(14-20(28)24(22)35-16-17-10-6-5-7-11-17)25-29-21-13-9-8-12-19(21)23-26(33)30-27(36-4-2)31-32(23)25/h5-15,25H,3-4,16H2,1-2H3,(H,30,31,33)/t25-/m1/s1
InChIKeyBGHUPDVPVSQANS-RUZDIDTESA-N
XLogP4.21
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.04
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (6R)-6-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one with MolForge

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Related Compounds

6-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136939052
(6R)-6-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137236019
3-ethylsulfanyl-6-(3-methoxy-4-phenylmethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136940861
3-ethylsulfanyl-6-phenyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136940922
(6R)-6-(4-ethoxy-3-methylphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137235924
(6S)-6-(3-ethoxy-4-phenylmethoxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137236116
(6R)-6-(3-ethoxy-4-phenylmethoxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137236115
(6S)-6-(2-ethoxynaphthalen-1-yl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137235534
(6S)-6-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137236078
(6R)-3-benzylsulfanyl-6-(4-ethoxy-3-methylphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237232
(6R)-3-ethylsulfanyl-6-(4-methylphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237876
(6R)-6-(3,5-dibromo-4-methoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137235900

Frequently Asked Questions

What is the IUPAC name of (6R)-6-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of (6R)-6-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 137235813) is (6R)-6-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for (6R)-6-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for (6R)-6-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCOc1cc([C@@H]2N=c3ccccc3=C3C(=O)NC(SCC)=NN32)cc(Cl)c1OCc1ccccc1.
What is the InChIKey of (6R)-6-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is BGHUPDVPVSQANS-RUZDIDTESA-N. The full InChI is InChI=1S/C27H25ClN4O3S/c1-3-34-22-15-18(14-20(28)24(22)35-16-17-10-6-5-7-11-17)25-29-21-13-9-8-12-19(21)23-26(33)30-27(36-4-2)31-32(23)25/h5-15,25H,3-4,16H2,1-2H3,(H,30,31,33)/t25-/m1/s1.
What are the key properties of (6R)-6-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
(6R)-6-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 521.04 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137235813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).