N-(2-methoxyethyl)-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]acetamide

C15H19N3O2S2 — CID 2696433

IUPACN-(2-methoxyethyl)-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]acetamide
SMILESCOCCNC(=O)CSc1nc(C)nc2sc3c(c12)CCC3
InChIInChI=1S/C15H19N3O2S2/c1-9-17-14(21-8-12(19)16-6-7-20-2)13-10-4-3-5-11(10)22-15(13)18-9/h3-8H2,1-2H3,(H,16,19)
InChIKeyURDXJPJADOAQQP-UHFFFAOYSA-N
MW337.47 g/mol
LogP2.34
Rot. Bonds6

About N-(2-methoxyethyl)-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]acetamide

N-(2-methoxyethyl)-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]acetamide (PubChem CID 2696433) has the molecular formula C15H19N3O2S2 and a molecular weight of 337.47 g/mol. Its IUPAC name is N-(2-methoxyethyl)-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]acetamide
PubChem CID2696433
Molecular FormulaC15H19N3O2S2
Molecular Weight337.47 g/mol
Exact Mass337.09
IUPAC NameN-(2-methoxyethyl)-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]acetamide
SMILESCOCCNC(=O)CSc1nc(C)nc2sc3c(c12)CCC3
InChIInChI=1S/C15H19N3O2S2/c1-9-17-14(21-8-12(19)16-6-7-20-2)13-10-4-3-5-11(10)22-15(13)18-9/h3-8H2,1-2H3,(H,16,19)
InChIKeyURDXJPJADOAQQP-UHFFFAOYSA-N
XLogP2.34
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(2-methoxyethyl)-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]acetamide with MolForge

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Related Compounds

2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 982912
2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(3-propan-2-yloxypropyl)acetamide
CID 8577894
2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-propan-2-ylacetamide
CID 2612494
N-(3-methylbutylcarbamoyl)-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]acetamide
CID 7888021
2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-[(2R)-2-phenylpropyl]acetamide
CID 7906055
N-[(1S)-1-cyclopropylethyl]-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]acetamide
CID 8577999
N-cyclohexyl-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 1180734
N-(2-methoxyethyl)-2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 2589842
N-(2,4-dimethylphenyl)-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]acetamide
CID 2383561
N-(2-chlorophenyl)-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]acetamide
CID 2383602
N-(2,3-dihydro-1H-inden-5-yl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 7906051
1-(3,4-dimethylphenyl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]ethanone
CID 3150660

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]acetamide?
The IUPAC name of N-(2-methoxyethyl)-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]acetamide (CID 2696433) is N-(2-methoxyethyl)-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2-methoxyethyl)-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2-methoxyethyl)-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]acetamide is COCCNC(=O)CSc1nc(C)nc2sc3c(c12)CCC3.
What is the InChIKey of N-(2-methoxyethyl)-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]acetamide?
The InChIKey is URDXJPJADOAQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S2/c1-9-17-14(21-8-12(19)16-6-7-20-2)13-10-4-3-5-11(10)22-15(13)18-9/h3-8H2,1-2H3,(H,16,19).
What are the key properties of N-(2-methoxyethyl)-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]acetamide?
N-(2-methoxyethyl)-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]acetamide has a molecular weight of 337.47 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]acetamide is sourced from PubChem (CID 2696433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).