2-(19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-ylsulfanyl)acetamide

C14H13N7OS2 — CID 2047637

IUPAC2-(19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-ylsulfanyl)acetamide
SMILESNC(=O)CSc1nnc2n3ncnc3c3c4c(sc3n12)CCCC4
InChIInChI=1S/C14H13N7OS2/c15-9(22)5-23-14-19-18-13-20(14)12-10(11-16-6-17-21(11)13)7-3-1-2-4-8(7)24-12/h6H,1-5H2,(H2,15,22)
InChIKeyASEYNGQTDQAIRF-UHFFFAOYSA-N
MW359.44 g/mol
LogP1.44
Rot. Bonds3

About 2-(19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-ylsulfanyl)acetamide

2-(19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-ylsulfanyl)acetamide (PubChem CID 2047637) has the molecular formula C14H13N7OS2 and a molecular weight of 359.44 g/mol. Its IUPAC name is 2-(19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-ylsulfanyl)acetamide.

Molecular Properties

Compound Name2-(19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-ylsulfanyl)acetamide
PubChem CID2047637
Molecular FormulaC14H13N7OS2
Molecular Weight359.44 g/mol
Exact Mass359.06
IUPAC Name2-(19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-ylsulfanyl)acetamide
SMILESNC(=O)CSc1nnc2n3ncnc3c3c4c(sc3n12)CCCC4
InChIInChI=1S/C14H13N7OS2/c15-9(22)5-23-14-19-18-13-20(14)12-10(11-16-6-17-21(11)13)7-3-1-2-4-8(7)24-12/h6H,1-5H2,(H2,15,22)
InChIKeyASEYNGQTDQAIRF-UHFFFAOYSA-N
XLogP1.44
TPSA103.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.44
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-(19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-ylsulfanyl)acetamide with MolForge

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Related Compounds

2-[(15-methyl-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-yl)sulfanyl]acetamide
CID 3743410
1-morpholin-4-yl-2-(18-thia-2,4,5,7,8,10-hexazapentacyclo[10.6.0.02,6.07,11.013,17]octadeca-1(12),3,5,8,10,13(17)-hexaen-3-ylsulfanyl)ethanone
CID 3928684
3-(2-phenylethylsulfanyl)-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaene
CID 3694054
N-benzyl-2-[(15-methyl-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-yl)sulfanyl]acetamide
CID 3289183
pentyl 2-[(15,15-dimethyl-16-oxa-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-yl)sulfanyl]acetate
CID 2000410
N-(3-chlorophenyl)-2-[(16-methyl-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-yl)sulfanyl]acetamide
CID 4201946
16-methyl-3-methylsulfanyl-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaene
CID 3905804
3-(2,2-diethoxyethylsulfanyl)-16-methyl-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaene
CID 3725263
2-[(9,15-dimethyl-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-yl)sulfanyl]acetamide
CID 3957436
14-methyl-3-methylsulfanyl-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaene
CID 5024180
3-[(2,4-dichlorophenyl)methylsulfanyl]-16-methyl-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaene
CID 2965144
3-(2-methoxyethylsulfanyl)-15,15-dimethyl-16-oxa-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaene
CID 5095564

Frequently Asked Questions

What is the IUPAC name of 2-(19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-ylsulfanyl)acetamide?
The IUPAC name of 2-(19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-ylsulfanyl)acetamide (CID 2047637) is 2-(19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-ylsulfanyl)acetamide.
What is the SMILES notation for 2-(19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-ylsulfanyl)acetamide?
The canonical SMILES for 2-(19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-ylsulfanyl)acetamide is NC(=O)CSc1nnc2n3ncnc3c3c4c(sc3n12)CCCC4.
What is the InChIKey of 2-(19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-ylsulfanyl)acetamide?
The InChIKey is ASEYNGQTDQAIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N7OS2/c15-9(22)5-23-14-19-18-13-20(14)12-10(11-16-6-17-21(11)13)7-3-1-2-4-8(7)24-12/h6H,1-5H2,(H2,15,22).
What are the key properties of 2-(19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-ylsulfanyl)acetamide?
2-(19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-ylsulfanyl)acetamide has a molecular weight of 359.44 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-ylsulfanyl)acetamide is sourced from PubChem (CID 2047637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).