(6S)-7-acetyl-3-butylsulfanyl-6-(2-propoxynaphthalen-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one

C29H31N4O3S+ — CID 137189639

IUPAC(6S)-7-acetyl-3-butylsulfanyl-6-(2-propoxynaphthalen-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
SMILESCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1c(OCCC)ccc2ccccc12
InChIInChI=1S/C29H30N4O3S/c1-4-6-18-37-29-30-27(35)26-22-13-9-10-14-23(22)32(19(3)34)28(33(26)31-29)25-21-12-8-7-11-20(21)15-16-24(25)36-17-5-2/h7-16,28H,4-6,17-18H2,1-3H3/p+1/t28-/m0/s1
InChIKeyYNKWKMPXIJHUTQ-NDEPHWFRSA-O
MW515.66 g/mol
LogP5.47
Rot. Bonds8

About (6S)-7-acetyl-3-butylsulfanyl-6-(2-propoxynaphthalen-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one

(6S)-7-acetyl-3-butylsulfanyl-6-(2-propoxynaphthalen-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (PubChem CID 137189639) has the molecular formula C29H31N4O3S+ and a molecular weight of 515.66 g/mol. Its IUPAC name is (6S)-7-acetyl-3-butylsulfanyl-6-(2-propoxynaphthalen-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.

Molecular Properties

Compound Name(6S)-7-acetyl-3-butylsulfanyl-6-(2-propoxynaphthalen-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
PubChem CID137189639
Molecular FormulaC29H31N4O3S+
Molecular Weight515.66 g/mol
Exact Mass515.21
IUPAC Name(6S)-7-acetyl-3-butylsulfanyl-6-(2-propoxynaphthalen-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
SMILESCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1c(OCCC)ccc2ccccc12
InChIInChI=1S/C29H30N4O3S/c1-4-6-18-37-29-30-27(35)26-22-13-9-10-14-23(22)32(19(3)34)28(33(26)31-29)25-21-12-8-7-11-20(21)15-16-24(25)36-17-5-2/h7-16,28H,4-6,17-18H2,1-3H3/p+1/t28-/m0/s1
InChIKeyYNKWKMPXIJHUTQ-NDEPHWFRSA-O
XLogP5.47
TPSA79.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.66
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (6S)-7-acetyl-3-butylsulfanyl-6-(2-propoxynaphthalen-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one with MolForge

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Related Compounds

(6S)-7-acetyl-6-(2-butoxynaphthalen-1-yl)-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137187719
7-acetyl-3-butylsulfanyl-6-(4-methoxynaphthalen-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136939590
7-acetyl-3-hexylsulfanyl-6-(2,3,4-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136940083
7-acetyl-3-butylsulfanyl-6-[4-(dimethylamino)phenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136939253
(6S)-7-acetyl-3-butylsulfanyl-6-(1-methylpyrrol-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188418
(6S)-7-acetyl-6-(3,4-dimethoxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137189036
(6R)-7-acetyl-3-butylsulfanyl-6-(3-chlorophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137189195
7-acetyl-3-butylsulfanyl-6-(3-chlorophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136940514
[3-(7-acetyl-3-butylsulfanyl-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl)-2-chlorophenyl] acetate
CID 136940099
(6S)-7-acetyl-6-(2,3-dimethoxyphenyl)-3-hexylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188899
7-acetyl-3-butylsulfanyl-6-(2-chloro-4,5-dimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136939560
(6S)-7-acetyl-3-prop-2-enylsulfanyl-6-(2-propoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188133

Frequently Asked Questions

What is the IUPAC name of (6S)-7-acetyl-3-butylsulfanyl-6-(2-propoxynaphthalen-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The IUPAC name of (6S)-7-acetyl-3-butylsulfanyl-6-(2-propoxynaphthalen-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (CID 137189639) is (6S)-7-acetyl-3-butylsulfanyl-6-(2-propoxynaphthalen-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.
What is the SMILES notation for (6S)-7-acetyl-3-butylsulfanyl-6-(2-propoxynaphthalen-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The canonical SMILES for (6S)-7-acetyl-3-butylsulfanyl-6-(2-propoxynaphthalen-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is CCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1c(OCCC)ccc2ccccc12.
What is the InChIKey of (6S)-7-acetyl-3-butylsulfanyl-6-(2-propoxynaphthalen-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The InChIKey is YNKWKMPXIJHUTQ-NDEPHWFRSA-O. The full InChI is InChI=1S/C29H30N4O3S/c1-4-6-18-37-29-30-27(35)26-22-13-9-10-14-23(22)32(19(3)34)28(33(26)31-29)25-21-12-8-7-11-20(21)15-16-24(25)36-17-5-2/h7-16,28H,4-6,17-18H2,1-3H3/p+1/t28-/m0/s1.
What are the key properties of (6S)-7-acetyl-3-butylsulfanyl-6-(2-propoxynaphthalen-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
(6S)-7-acetyl-3-butylsulfanyl-6-(2-propoxynaphthalen-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one has a molecular weight of 515.66 g/mol, XLogP of 5.47, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-7-acetyl-3-butylsulfanyl-6-(2-propoxynaphthalen-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is sourced from PubChem (CID 137189639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).