(6S,11bS)-3-ethylsulfanyl-6-(5-nitro-2-propoxyphenyl)-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C21H23N5O4S — CID 137237954

IUPAC(6S,11bS)-3-ethylsulfanyl-6-(5-nitro-2-propoxyphenyl)-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCOc1ccc([N+](=O)[O-])cc1[C@H]1Nc2ccccc2[C@H]2C(=O)NC(SCC)=NN12
InChIInChI=1S/C21H23N5O4S/c1-3-11-30-17-10-9-13(26(28)29)12-15(17)19-22-16-8-6-5-7-14(16)18-20(27)23-21(31-4-2)24-25(18)19/h5-10,12,18-19,22H,3-4,11H2,1-2H3,(H,23,24,27)/t18-,19-/m0/s1
InChIKeyCDYFNAOCMSDVPA-OALUTQOASA-N
MW441.51 g/mol
LogP4.00
Rot. Bonds6

About (6S,11bS)-3-ethylsulfanyl-6-(5-nitro-2-propoxyphenyl)-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

(6S,11bS)-3-ethylsulfanyl-6-(5-nitro-2-propoxyphenyl)-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137237954) has the molecular formula C21H23N5O4S and a molecular weight of 441.51 g/mol. Its IUPAC name is (6S,11bS)-3-ethylsulfanyl-6-(5-nitro-2-propoxyphenyl)-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name(6S,11bS)-3-ethylsulfanyl-6-(5-nitro-2-propoxyphenyl)-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID137237954
Molecular FormulaC21H23N5O4S
Molecular Weight441.51 g/mol
Exact Mass441.15
IUPAC Name(6S,11bS)-3-ethylsulfanyl-6-(5-nitro-2-propoxyphenyl)-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCOc1ccc([N+](=O)[O-])cc1[C@H]1Nc2ccccc2[C@H]2C(=O)NC(SCC)=NN12
InChIInChI=1S/C21H23N5O4S/c1-3-11-30-17-10-9-13(26(28)29)12-15(17)19-22-16-8-6-5-7-14(16)18-20(27)23-21(31-4-2)24-25(18)19/h5-10,12,18-19,22H,3-4,11H2,1-2H3,(H,23,24,27)/t18-,19-/m0/s1
InChIKeyCDYFNAOCMSDVPA-OALUTQOASA-N
XLogP4.00
TPSA109.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (6S,11bS)-3-ethylsulfanyl-6-(5-nitro-2-propoxyphenyl)-2,6,7,11b-tetrahydro-[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,11bS)-3-ethylsulfanyl-6-(5-nitro-2-propoxyphenyl)-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of (6S,11bS)-3-ethylsulfanyl-6-(5-nitro-2-propoxyphenyl)-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 137237954) is (6S,11bS)-3-ethylsulfanyl-6-(5-nitro-2-propoxyphenyl)-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for (6S,11bS)-3-ethylsulfanyl-6-(5-nitro-2-propoxyphenyl)-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for (6S,11bS)-3-ethylsulfanyl-6-(5-nitro-2-propoxyphenyl)-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCCOc1ccc([N+](=O)[O-])cc1[C@H]1Nc2ccccc2[C@H]2C(=O)NC(SCC)=NN12.
What is the InChIKey of (6S,11bS)-3-ethylsulfanyl-6-(5-nitro-2-propoxyphenyl)-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is CDYFNAOCMSDVPA-OALUTQOASA-N. The full InChI is InChI=1S/C21H23N5O4S/c1-3-11-30-17-10-9-13(26(28)29)12-15(17)19-22-16-8-6-5-7-14(16)18-20(27)23-21(31-4-2)24-25(18)19/h5-10,12,18-19,22H,3-4,11H2,1-2H3,(H,23,24,27)/t18-,19-/m0/s1.
What are the key properties of (6S,11bS)-3-ethylsulfanyl-6-(5-nitro-2-propoxyphenyl)-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
(6S,11bS)-3-ethylsulfanyl-6-(5-nitro-2-propoxyphenyl)-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 441.51 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,11bS)-3-ethylsulfanyl-6-(5-nitro-2-propoxyphenyl)-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137237954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).