(6R)-3-[(4-chlorophenyl)methylsulfanyl]-6-(2,4,6-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C26H23ClN4O4S — CID 137236217

IUPAC(6R)-3-[(4-chlorophenyl)methylsulfanyl]-6-(2,4,6-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCOc1cc(OC)c([C@@H]2N=c3ccccc3=C3C(=O)NC(SCc4ccc(Cl)cc4)=NN32)c(OC)c1
InChIInChI=1S/C26H23ClN4O4S/c1-33-17-12-20(34-2)22(21(13-17)35-3)24-28-19-7-5-4-6-18(19)23-25(32)29-26(30-31(23)24)36-14-15-8-10-16(27)11-9-15/h4-13,24H,14H2,1-3H3,(H,29,30,32)/t24-/m1/s1
InChIKeyCBWZWSOEHPHNIM-XMMPIXPASA-N
MW523.01 g/mol
LogP3.44
Rot. Bonds6

About (6R)-3-[(4-chlorophenyl)methylsulfanyl]-6-(2,4,6-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

(6R)-3-[(4-chlorophenyl)methylsulfanyl]-6-(2,4,6-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137236217) has the molecular formula C26H23ClN4O4S and a molecular weight of 523.01 g/mol. Its IUPAC name is (6R)-3-[(4-chlorophenyl)methylsulfanyl]-6-(2,4,6-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name(6R)-3-[(4-chlorophenyl)methylsulfanyl]-6-(2,4,6-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID137236217
Molecular FormulaC26H23ClN4O4S
Molecular Weight523.01 g/mol
Exact Mass522.11
IUPAC Name(6R)-3-[(4-chlorophenyl)methylsulfanyl]-6-(2,4,6-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCOc1cc(OC)c([C@@H]2N=c3ccccc3=C3C(=O)NC(SCc4ccc(Cl)cc4)=NN32)c(OC)c1
InChIInChI=1S/C26H23ClN4O4S/c1-33-17-12-20(34-2)22(21(13-17)35-3)24-28-19-7-5-4-6-18(19)23-25(32)29-26(30-31(23)24)36-14-15-8-10-16(27)11-9-15/h4-13,24H,14H2,1-3H3,(H,29,30,32)/t24-/m1/s1
InChIKeyCBWZWSOEHPHNIM-XMMPIXPASA-N
XLogP3.44
TPSA84.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.01
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(6S)-3-[(4-chlorophenyl)methylsulfanyl]-6-(2,5-dimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137236766
3-[(4-chlorophenyl)methylsulfanyl]-6-(3,4-dimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136939890
3-propylsulfanyl-6-(2,4,6-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136940717
(6R)-3-[(4-chlorophenyl)methylsulfanyl]-6-pyridin-4-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137236850
(6R)-3-[(4-chlorophenyl)methylsulfanyl]-6-methyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137236847
(6S)-6-(2-methoxynaphthalen-1-yl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137236239
(6R)-6-(2-methoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137236657
3-benzylsulfanyl-6-(4-hydroxy-3,5-dimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136939385
6-(2-chloro-4-hydroxy-5-methoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136939870
(6S)-3-[(4-chlorophenyl)methylsulfanyl]-6-(furan-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237549
(6R)-6-(4-methoxy-3-methylphenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137236235
(6S)-3-[(4-chlorophenyl)methylsulfanyl]-6-[4-(dibutylamino)phenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137236570

Frequently Asked Questions

What is the IUPAC name of (6R)-3-[(4-chlorophenyl)methylsulfanyl]-6-(2,4,6-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of (6R)-3-[(4-chlorophenyl)methylsulfanyl]-6-(2,4,6-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 137236217) is (6R)-3-[(4-chlorophenyl)methylsulfanyl]-6-(2,4,6-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for (6R)-3-[(4-chlorophenyl)methylsulfanyl]-6-(2,4,6-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for (6R)-3-[(4-chlorophenyl)methylsulfanyl]-6-(2,4,6-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is COc1cc(OC)c([C@@H]2N=c3ccccc3=C3C(=O)NC(SCc4ccc(Cl)cc4)=NN32)c(OC)c1.
What is the InChIKey of (6R)-3-[(4-chlorophenyl)methylsulfanyl]-6-(2,4,6-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is CBWZWSOEHPHNIM-XMMPIXPASA-N. The full InChI is InChI=1S/C26H23ClN4O4S/c1-33-17-12-20(34-2)22(21(13-17)35-3)24-28-19-7-5-4-6-18(19)23-25(32)29-26(30-31(23)24)36-14-15-8-10-16(27)11-9-15/h4-13,24H,14H2,1-3H3,(H,29,30,32)/t24-/m1/s1.
What are the key properties of (6R)-3-[(4-chlorophenyl)methylsulfanyl]-6-(2,4,6-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
(6R)-3-[(4-chlorophenyl)methylsulfanyl]-6-(2,4,6-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 523.01 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-[(4-chlorophenyl)methylsulfanyl]-6-(2,4,6-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137236217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).