N-(3-methoxyphenyl)-2-[(11-methyl-5-methylsulfanyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]acetamide

C20H23N4O2S3+ — CID 2037051

IUPACN-(3-methoxyphenyl)-2-[(11-methyl-5-methylsulfanyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]acetamide
SMILESCOc1cccc(NC(=O)CSc2nc(SC)nc3sc4c(c23)CC[NH+](C)C4)c1
InChIInChI=1S/C20H22N4O2S3/c1-24-8-7-14-15(10-24)29-19-17(14)18(22-20(23-19)27-3)28-11-16(25)21-12-5-4-6-13(9-12)26-2/h4-6,9H,7-8,10-11H2,1-3H3,(H,21,25)/p+1
InChIKeyJPSFPEBENGFCSZ-UHFFFAOYSA-O
MW447.63 g/mol
LogP2.72
Rot. Bonds6

About N-(3-methoxyphenyl)-2-[(11-methyl-5-methylsulfanyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]acetamide

N-(3-methoxyphenyl)-2-[(11-methyl-5-methylsulfanyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]acetamide (PubChem CID 2037051) has the molecular formula C20H23N4O2S3+ and a molecular weight of 447.63 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-2-[(11-methyl-5-methylsulfanyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-2-[(11-methyl-5-methylsulfanyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]acetamide
PubChem CID2037051
Molecular FormulaC20H23N4O2S3+
Molecular Weight447.63 g/mol
Exact Mass447.10
IUPAC NameN-(3-methoxyphenyl)-2-[(11-methyl-5-methylsulfanyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]acetamide
SMILESCOc1cccc(NC(=O)CSc2nc(SC)nc3sc4c(c23)CC[NH+](C)C4)c1
InChIInChI=1S/C20H22N4O2S3/c1-24-8-7-14-15(10-24)29-19-17(14)18(22-20(23-19)27-3)28-11-16(25)21-12-5-4-6-13(9-12)26-2/h4-6,9H,7-8,10-11H2,1-3H3,(H,21,25)/p+1
InChIKeyJPSFPEBENGFCSZ-UHFFFAOYSA-O
XLogP2.72
TPSA68.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.63
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-(3-methoxyphenyl)-2-[(11-methyl-5-methylsulfanyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]acetamide with MolForge

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Launch Full Analysis

Related Compounds

2-[(11-methyl-5-methylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 2017182
N-(3,5-dimethoxyphenyl)-2-[[(7S)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide
CID 1429634
2-[2-(1-adamantyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
CID 3213103
N-(3-methoxyphenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 8928953
N-(3-methoxyphenyl)-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 986161
N-(3-methoxyphenyl)-2-[[4-(2-methylphenyl)-3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl]sulfanyl]acetamide
CID 2383356
N-(3-ethylphenyl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 3881324
2-[(11-acetyl-4-benzyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 50799928
2-[(3-amino-11-methyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-1-phenylethanone
CID 7358303
4-bromo-N-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 40832963
2-[(12,12-dimethyl-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 2022005
N-(3-cyanophenyl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 7887774

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-2-[(11-methyl-5-methylsulfanyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(3-methoxyphenyl)-2-[(11-methyl-5-methylsulfanyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]acetamide (CID 2037051) is N-(3-methoxyphenyl)-2-[(11-methyl-5-methylsulfanyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3-methoxyphenyl)-2-[(11-methyl-5-methylsulfanyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3-methoxyphenyl)-2-[(11-methyl-5-methylsulfanyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]acetamide is COc1cccc(NC(=O)CSc2nc(SC)nc3sc4c(c23)CC[NH+](C)C4)c1.
What is the InChIKey of N-(3-methoxyphenyl)-2-[(11-methyl-5-methylsulfanyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]acetamide?
The InChIKey is JPSFPEBENGFCSZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H22N4O2S3/c1-24-8-7-14-15(10-24)29-19-17(14)18(22-20(23-19)27-3)28-11-16(25)21-12-5-4-6-13(9-12)26-2/h4-6,9H,7-8,10-11H2,1-3H3,(H,21,25)/p+1.
What are the key properties of N-(3-methoxyphenyl)-2-[(11-methyl-5-methylsulfanyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]acetamide?
N-(3-methoxyphenyl)-2-[(11-methyl-5-methylsulfanyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]acetamide has a molecular weight of 447.63 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-2-[(11-methyl-5-methylsulfanyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 2037051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).