(6S,11bS)-6-(3-chloro-4,5-dimethoxyphenyl)-3-prop-2-enylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C21H21ClN4O3S — CID 137238056

IUPAC(6S,11bS)-6-(3-chloro-4,5-dimethoxyphenyl)-3-prop-2-enylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESC=CCSC1=NN2[C@@H](c3cc(Cl)c(OC)c(OC)c3)Nc3ccccc3[C@H]2C(=O)N1
InChIInChI=1S/C21H21ClN4O3S/c1-4-9-30-21-24-20(27)17-13-7-5-6-8-15(13)23-19(26(17)25-21)12-10-14(22)18(29-3)16(11-12)28-2/h4-8,10-11,17,19,23H,1,9H2,2-3H3,(H,24,25,27)/t17-,19-/m0/s1
InChIKeyKXDTUTQHDQFZOI-HKUYNNGSSA-N
MW444.94 g/mol
LogP4.14
Rot. Bonds5

About (6S,11bS)-6-(3-chloro-4,5-dimethoxyphenyl)-3-prop-2-enylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

(6S,11bS)-6-(3-chloro-4,5-dimethoxyphenyl)-3-prop-2-enylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137238056) has the molecular formula C21H21ClN4O3S and a molecular weight of 444.94 g/mol. Its IUPAC name is (6S,11bS)-6-(3-chloro-4,5-dimethoxyphenyl)-3-prop-2-enylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name(6S,11bS)-6-(3-chloro-4,5-dimethoxyphenyl)-3-prop-2-enylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID137238056
Molecular FormulaC21H21ClN4O3S
Molecular Weight444.94 g/mol
Exact Mass444.10
IUPAC Name(6S,11bS)-6-(3-chloro-4,5-dimethoxyphenyl)-3-prop-2-enylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESC=CCSC1=NN2[C@@H](c3cc(Cl)c(OC)c(OC)c3)Nc3ccccc3[C@H]2C(=O)N1
InChIInChI=1S/C21H21ClN4O3S/c1-4-9-30-21-24-20(27)17-13-7-5-6-8-15(13)23-19(26(17)25-21)12-10-14(22)18(29-3)16(11-12)28-2/h4-8,10-11,17,19,23H,1,9H2,2-3H3,(H,24,25,27)/t17-,19-/m0/s1
InChIKeyKXDTUTQHDQFZOI-HKUYNNGSSA-N
XLogP4.14
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.94
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (6S,11bS)-6-(3-chloro-4,5-dimethoxyphenyl)-3-prop-2-enylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one with MolForge

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Related Compounds

(6S,11bS)-6-(4-methylphenyl)-3-prop-2-enylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137238102
(6R,11bS)-6-naphthalen-1-yl-3-prop-2-enylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237965
(6S,11bS)-6-(2-chloro-5-nitrophenyl)-3-prop-2-enylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137238197
6-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-3-ethylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137220315
(6S,11bS)-6-(2,5-dimethylphenyl)-3-prop-2-enylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237942
3-ethylsulfanyl-6-(2,4,6-trimethoxyphenyl)-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137220295
(6S,11bR)-6-(5-nitrofuran-2-yl)-3-prop-2-enylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237937
(6S,11bS)-6-(5-bromo-2-phenylmethoxyphenyl)-3-prop-2-enylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137238073
(6R,11bS)-6-[5-(5-chloro-2-methylphenyl)furan-2-yl]-3-prop-2-enylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137238023
(6R,11bS)-6-(3-bromophenyl)-3-ethylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137238077
(6S,11bR)-3-ethylsulfanyl-6-(2-pentoxyphenyl)-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237935
(6S,11bR)-6-(5-bromothiophen-2-yl)-3-ethylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137238206

Frequently Asked Questions

What is the IUPAC name of (6S,11bS)-6-(3-chloro-4,5-dimethoxyphenyl)-3-prop-2-enylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of (6S,11bS)-6-(3-chloro-4,5-dimethoxyphenyl)-3-prop-2-enylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 137238056) is (6S,11bS)-6-(3-chloro-4,5-dimethoxyphenyl)-3-prop-2-enylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for (6S,11bS)-6-(3-chloro-4,5-dimethoxyphenyl)-3-prop-2-enylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for (6S,11bS)-6-(3-chloro-4,5-dimethoxyphenyl)-3-prop-2-enylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is C=CCSC1=NN2[C@@H](c3cc(Cl)c(OC)c(OC)c3)Nc3ccccc3[C@H]2C(=O)N1.
What is the InChIKey of (6S,11bS)-6-(3-chloro-4,5-dimethoxyphenyl)-3-prop-2-enylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is KXDTUTQHDQFZOI-HKUYNNGSSA-N. The full InChI is InChI=1S/C21H21ClN4O3S/c1-4-9-30-21-24-20(27)17-13-7-5-6-8-15(13)23-19(26(17)25-21)12-10-14(22)18(29-3)16(11-12)28-2/h4-8,10-11,17,19,23H,1,9H2,2-3H3,(H,24,25,27)/t17-,19-/m0/s1.
What are the key properties of (6S,11bS)-6-(3-chloro-4,5-dimethoxyphenyl)-3-prop-2-enylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
(6S,11bS)-6-(3-chloro-4,5-dimethoxyphenyl)-3-prop-2-enylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 444.94 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,11bS)-6-(3-chloro-4,5-dimethoxyphenyl)-3-prop-2-enylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137238056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).