(6S)-3-[(4-chlorophenyl)methylsulfanyl]-6-(2,5-dimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C25H21ClN4O3S — CID 137236766

IUPAC(6S)-3-[(4-chlorophenyl)methylsulfanyl]-6-(2,5-dimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCOc1ccc(OC)c([C@H]2N=c3ccccc3=C3C(=O)NC(SCc4ccc(Cl)cc4)=NN32)c1
InChIInChI=1S/C25H21ClN4O3S/c1-32-17-11-12-21(33-2)19(13-17)23-27-20-6-4-3-5-18(20)22-24(31)28-25(29-30(22)23)34-14-15-7-9-16(26)10-8-15/h3-13,23H,14H2,1-2H3,(H,28,29,31)/t23-/m0/s1
InChIKeyBKVMAWALJJTACT-QHCPKHFHSA-N
MW492.99 g/mol
LogP3.43
Rot. Bonds5

About (6S)-3-[(4-chlorophenyl)methylsulfanyl]-6-(2,5-dimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

(6S)-3-[(4-chlorophenyl)methylsulfanyl]-6-(2,5-dimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137236766) has the molecular formula C25H21ClN4O3S and a molecular weight of 492.99 g/mol. Its IUPAC name is (6S)-3-[(4-chlorophenyl)methylsulfanyl]-6-(2,5-dimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name(6S)-3-[(4-chlorophenyl)methylsulfanyl]-6-(2,5-dimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID137236766
Molecular FormulaC25H21ClN4O3S
Molecular Weight492.99 g/mol
Exact Mass492.10
IUPAC Name(6S)-3-[(4-chlorophenyl)methylsulfanyl]-6-(2,5-dimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCOc1ccc(OC)c([C@H]2N=c3ccccc3=C3C(=O)NC(SCc4ccc(Cl)cc4)=NN32)c1
InChIInChI=1S/C25H21ClN4O3S/c1-32-17-11-12-21(33-2)19(13-17)23-27-20-6-4-3-5-18(20)22-24(31)28-25(29-30(22)23)34-14-15-7-9-16(26)10-8-15/h3-13,23H,14H2,1-2H3,(H,28,29,31)/t23-/m0/s1
InChIKeyBKVMAWALJJTACT-QHCPKHFHSA-N
XLogP3.43
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.99
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (6S)-3-[(4-chlorophenyl)methylsulfanyl]-6-(2,5-dimethoxyphenyl)-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-[(4-chlorophenyl)methylsulfanyl]-6-(2,5-dimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of (6S)-3-[(4-chlorophenyl)methylsulfanyl]-6-(2,5-dimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 137236766) is (6S)-3-[(4-chlorophenyl)methylsulfanyl]-6-(2,5-dimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for (6S)-3-[(4-chlorophenyl)methylsulfanyl]-6-(2,5-dimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for (6S)-3-[(4-chlorophenyl)methylsulfanyl]-6-(2,5-dimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is COc1ccc(OC)c([C@H]2N=c3ccccc3=C3C(=O)NC(SCc4ccc(Cl)cc4)=NN32)c1.
What is the InChIKey of (6S)-3-[(4-chlorophenyl)methylsulfanyl]-6-(2,5-dimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is BKVMAWALJJTACT-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H21ClN4O3S/c1-32-17-11-12-21(33-2)19(13-17)23-27-20-6-4-3-5-18(20)22-24(31)28-25(29-30(22)23)34-14-15-7-9-16(26)10-8-15/h3-13,23H,14H2,1-2H3,(H,28,29,31)/t23-/m0/s1.
What are the key properties of (6S)-3-[(4-chlorophenyl)methylsulfanyl]-6-(2,5-dimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
(6S)-3-[(4-chlorophenyl)methylsulfanyl]-6-(2,5-dimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 492.99 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-[(4-chlorophenyl)methylsulfanyl]-6-(2,5-dimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137236766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).