2-(10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-ylsulfanyl)acetamide

C13H13N5OS2 — CID 665843

IUPAC2-(10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-ylsulfanyl)acetamide
SMILESNC(=O)CSc1nc2sc3c(c2c2ncnn12)CCCC3
InChIInChI=1S/C13H13N5OS2/c14-9(19)5-20-13-17-12-10(11-15-6-16-18(11)13)7-3-1-2-4-8(7)21-12/h6H,1-5H2,(H2,14,19)
InChIKeyMVNZAICSUAMHKQ-UHFFFAOYSA-N
MW319.42 g/mol
LogP1.80
Rot. Bonds3

About 2-(10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-ylsulfanyl)acetamide

2-(10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-ylsulfanyl)acetamide (PubChem CID 665843) has the molecular formula C13H13N5OS2 and a molecular weight of 319.42 g/mol. Its IUPAC name is 2-(10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-ylsulfanyl)acetamide.

Molecular Properties

Compound Name2-(10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-ylsulfanyl)acetamide
PubChem CID665843
Molecular FormulaC13H13N5OS2
Molecular Weight319.42 g/mol
Exact Mass319.06
IUPAC Name2-(10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-ylsulfanyl)acetamide
SMILESNC(=O)CSc1nc2sc3c(c2c2ncnn12)CCCC3
InChIInChI=1S/C13H13N5OS2/c14-9(19)5-20-13-17-12-10(11-15-6-16-18(11)13)7-3-1-2-4-8(7)21-12/h6H,1-5H2,(H2,14,19)
InChIKeyMVNZAICSUAMHKQ-UHFFFAOYSA-N
XLogP1.80
TPSA86.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.42
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-ylsulfanyl)acetamide with MolForge

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Related Compounds

4-Hydrazino-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine
CID 731275
9-Phenylthieno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidine
CID 360857
8,9-Dimethylthieno[3,2-E][1,2,4]triazolo[1,5-c]pyrimidine
CID 609340
9-Phenyltetrazolo[1,5-c]thieno[3,2-e]pyrimidine
CID 693917
8,9,10,11-Tetrahydro[1]benzothieno[3,2-e]tetrazolo[1,5-c]pyrimidine
CID 696849
8,9-Dimethylthieno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidine
CID 696845
10-Thia-3,4,5,6,8-pentaazatetracyclo[7.6.0.0^{2,6}.0^{11,15}]pentadeca-1(9),2,4,7,11(15)-pentaene
CID 3146872
Benzothieno[2,3-d]tetrazolo[5,1-f]pyrimidine, 8,9,10,11-tetrahydro-5-methylthio-
CID 619350
2-(1-Benzyl-1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanyl)-acetamide
CID 2037560
N-methyl-2-(8-thia-4,6-diazatricyclo(7.4.0.0,2,7)trideca-1(9),2,4,6-tetraen-3-ylsulfanyl)acetamide
CID 862719
5-Methyl-8,9,10,11-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidine
CID 336251
5-(methylthio)-9,10-dihydro-8H-cyclopenta[4,5]thieno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidine
CID 657974

Frequently Asked Questions

What is the IUPAC name of 2-(10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-ylsulfanyl)acetamide?
The IUPAC name of 2-(10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-ylsulfanyl)acetamide (CID 665843) is 2-(10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-ylsulfanyl)acetamide.
What is the SMILES notation for 2-(10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-ylsulfanyl)acetamide?
The canonical SMILES for 2-(10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-ylsulfanyl)acetamide is NC(=O)CSc1nc2sc3c(c2c2ncnn12)CCCC3.
What is the InChIKey of 2-(10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-ylsulfanyl)acetamide?
The InChIKey is MVNZAICSUAMHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5OS2/c14-9(19)5-20-13-17-12-10(11-15-6-16-18(11)13)7-3-1-2-4-8(7)21-12/h6H,1-5H2,(H2,14,19).
What are the key properties of 2-(10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-ylsulfanyl)acetamide?
2-(10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-ylsulfanyl)acetamide has a molecular weight of 319.42 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-ylsulfanyl)acetamide is sourced from PubChem (CID 665843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).