(5R)-5-(2-ethoxyphenyl)-11-methyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

C18H22N3O2S+ — CID 2263210

IUPAC(5R)-5-(2-ethoxyphenyl)-11-methyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCCOc1ccccc1[C@@H]1NC(=O)c2c(sc3c2CC[NH+](C)C3)N1
InChIInChI=1S/C18H21N3O2S/c1-3-23-13-7-5-4-6-11(13)16-19-17(22)15-12-8-9-21(2)10-14(12)24-18(15)20-16/h4-7,16,20H,3,8-10H2,1-2H3,(H,19,22)/p+1/t16-/m1/s1
InChIKeyATDAZNPVVYVIPX-MRXNPFEDSA-O
MW344.46 g/mol
LogP1.57
Rot. Bonds3

About (5R)-5-(2-ethoxyphenyl)-11-methyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

(5R)-5-(2-ethoxyphenyl)-11-methyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (PubChem CID 2263210) has the molecular formula C18H22N3O2S+ and a molecular weight of 344.46 g/mol. Its IUPAC name is (5R)-5-(2-ethoxyphenyl)-11-methyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.

Molecular Properties

Compound Name(5R)-5-(2-ethoxyphenyl)-11-methyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
PubChem CID2263210
Molecular FormulaC18H22N3O2S+
Molecular Weight344.46 g/mol
Exact Mass344.14
IUPAC Name(5R)-5-(2-ethoxyphenyl)-11-methyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCCOc1ccccc1[C@@H]1NC(=O)c2c(sc3c2CC[NH+](C)C3)N1
InChIInChI=1S/C18H21N3O2S/c1-3-23-13-7-5-4-6-11(13)16-19-17(22)15-12-8-9-21(2)10-14(12)24-18(15)20-16/h4-7,16,20H,3,8-10H2,1-2H3,(H,19,22)/p+1/t16-/m1/s1
InChIKeyATDAZNPVVYVIPX-MRXNPFEDSA-O
XLogP1.57
TPSA54.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (5R)-5-(2-ethoxyphenyl)-11-methyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one with MolForge

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Related Compounds

(5S)-5-(2-methoxyphenyl)-11-methyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 6984041
(5R)-11-methyl-5-naphthalen-1-yl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 6956960
5-(2-chlorophenyl)-11-methyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 4290762
(2R,7R)-2-(2-ethoxyphenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7287993
(5R)-5-(2,4-dimethoxyphenyl)-11-methyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 7330042
(5S)-11-methyl-5-(5-methylthiophen-2-yl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 6940705
(5R)-5-(4-hydroxyphenyl)-11-methyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 6936291
4-bromo-2-methoxy-6-(11-methyl-3-oxo-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenolate
CID 5009402
(2R)-2-(2-methoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 687419
(5R)-11-methyl-5-(4-methylsulfanylphenyl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 6984190
2,4-dibromo-6-[(5R)-11-methyl-3-oxo-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl]phenolate
CID 1394893
(2R,7S)-7-ethyl-2-(2-methoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7276144

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(2-ethoxyphenyl)-11-methyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The IUPAC name of (5R)-5-(2-ethoxyphenyl)-11-methyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (CID 2263210) is (5R)-5-(2-ethoxyphenyl)-11-methyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.
What is the SMILES notation for (5R)-5-(2-ethoxyphenyl)-11-methyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The canonical SMILES for (5R)-5-(2-ethoxyphenyl)-11-methyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is CCOc1ccccc1[C@@H]1NC(=O)c2c(sc3c2CC[NH+](C)C3)N1.
What is the InChIKey of (5R)-5-(2-ethoxyphenyl)-11-methyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The InChIKey is ATDAZNPVVYVIPX-MRXNPFEDSA-O. The full InChI is InChI=1S/C18H21N3O2S/c1-3-23-13-7-5-4-6-11(13)16-19-17(22)15-12-8-9-21(2)10-14(12)24-18(15)20-16/h4-7,16,20H,3,8-10H2,1-2H3,(H,19,22)/p+1/t16-/m1/s1.
What are the key properties of (5R)-5-(2-ethoxyphenyl)-11-methyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
(5R)-5-(2-ethoxyphenyl)-11-methyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one has a molecular weight of 344.46 g/mol, XLogP of 1.57, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(2-ethoxyphenyl)-11-methyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is sourced from PubChem (CID 2263210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).