4-(4-methoxyphenyl)-11-methyl-5-propan-2-ylsulfanyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

C20H24N3O2S2+ — CID 2024550

IUPAC4-(4-methoxyphenyl)-11-methyl-5-propan-2-ylsulfanyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCOc1ccc(-n2c(SC(C)C)nc3sc4c(c3c2=O)CC[NH+](C)C4)cc1
InChIInChI=1S/C20H23N3O2S2/c1-12(2)26-20-21-18-17(15-9-10-22(3)11-16(15)27-18)19(24)23(20)13-5-7-14(25-4)8-6-13/h5-8,12H,9-11H2,1-4H3/p+1
InChIKeyGBQQWKRVWPMJKI-UHFFFAOYSA-O
MW402.57 g/mol
LogP2.53
Rot. Bonds4

About 4-(4-methoxyphenyl)-11-methyl-5-propan-2-ylsulfanyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

4-(4-methoxyphenyl)-11-methyl-5-propan-2-ylsulfanyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 2024550) has the molecular formula C20H24N3O2S2+ and a molecular weight of 402.57 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-11-methyl-5-propan-2-ylsulfanyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-11-methyl-5-propan-2-ylsulfanyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
PubChem CID2024550
Molecular FormulaC20H24N3O2S2+
Molecular Weight402.57 g/mol
Exact Mass402.13
IUPAC Name4-(4-methoxyphenyl)-11-methyl-5-propan-2-ylsulfanyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCOc1ccc(-n2c(SC(C)C)nc3sc4c(c3c2=O)CC[NH+](C)C4)cc1
InChIInChI=1S/C20H23N3O2S2/c1-12(2)26-20-21-18-17(15-9-10-22(3)11-16(15)27-18)19(24)23(20)13-5-7-14(25-4)8-6-13/h5-8,12H,9-11H2,1-4H3/p+1
InChIKeyGBQQWKRVWPMJKI-UHFFFAOYSA-O
XLogP2.53
TPSA48.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.57
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(4-methoxyphenyl)-11-methyl-5-propan-2-ylsulfanyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one with MolForge

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Related Compounds

(2S)-2-[[3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanenitrile
CID 7807642
12-ethyl-4-(4-methoxyphenyl)-12-methyl-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 3803292
(2R)-2-[[4-(4-methoxyphenyl)-3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl]sulfanyl]propanamide
CID 2545326
11-(4-methoxyphenyl)-10-(3-methylbutylsulfanyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 1352343
(2S)-2-[[11-(4-methoxyphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-prop-2-enylpropanamide
CID 26828539
4-(4-methoxyphenyl)-11-methyl-5-methylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 1392928
3-(4-methoxyphenyl)-2-(2-methylprop-2-enylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1069499
5-[(3,4-dichlorophenyl)methylsulfanyl]-11-methyl-4-phenyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 2269842
2-(2-hydroxypropylsulfanyl)-3-(4-methoxyphenyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 5176578
2-ethylsulfanyl-3-(4-methoxyphenyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3765559
4-(4-chlorophenyl)-5-(2-methoxyethylamino)-11-methyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 2035969
3-(4-methoxyphenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2060042

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-11-methyl-5-propan-2-ylsulfanyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The IUPAC name of 4-(4-methoxyphenyl)-11-methyl-5-propan-2-ylsulfanyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 2024550) is 4-(4-methoxyphenyl)-11-methyl-5-propan-2-ylsulfanyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.
What is the SMILES notation for 4-(4-methoxyphenyl)-11-methyl-5-propan-2-ylsulfanyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The canonical SMILES for 4-(4-methoxyphenyl)-11-methyl-5-propan-2-ylsulfanyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is COc1ccc(-n2c(SC(C)C)nc3sc4c(c3c2=O)CC[NH+](C)C4)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-11-methyl-5-propan-2-ylsulfanyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The InChIKey is GBQQWKRVWPMJKI-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H23N3O2S2/c1-12(2)26-20-21-18-17(15-9-10-22(3)11-16(15)27-18)19(24)23(20)13-5-7-14(25-4)8-6-13/h5-8,12H,9-11H2,1-4H3/p+1.
What are the key properties of 4-(4-methoxyphenyl)-11-methyl-5-propan-2-ylsulfanyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
4-(4-methoxyphenyl)-11-methyl-5-propan-2-ylsulfanyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one has a molecular weight of 402.57 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-11-methyl-5-propan-2-ylsulfanyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 2024550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).