ethyl 5-amino-1-(10-methylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)pyrazole-4-carboxylate

C16H17N5O2S2 — CID 1256937

IUPACethyl 5-amino-1-(10-methylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(SC)nc3sc4c(c23)CCC4)c1N
InChIInChI=1S/C16H17N5O2S2/c1-3-23-15(22)9-7-18-21(12(9)17)13-11-8-5-4-6-10(8)25-14(11)20-16(19-13)24-2/h7H,3-6,17H2,1-2H3
InChIKeyKJBYQUWXTYDNMT-UHFFFAOYSA-N
MW375.48 g/mol
LogP2.85
Rot. Bonds4

About ethyl 5-amino-1-(10-methylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)pyrazole-4-carboxylate

ethyl 5-amino-1-(10-methylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)pyrazole-4-carboxylate (PubChem CID 1256937) has the molecular formula C16H17N5O2S2 and a molecular weight of 375.48 g/mol. Its IUPAC name is ethyl 5-amino-1-(10-methylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-(10-methylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)pyrazole-4-carboxylate
PubChem CID1256937
Molecular FormulaC16H17N5O2S2
Molecular Weight375.48 g/mol
Exact Mass375.08
IUPAC Nameethyl 5-amino-1-(10-methylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(SC)nc3sc4c(c23)CCC4)c1N
InChIInChI=1S/C16H17N5O2S2/c1-3-23-15(22)9-7-18-21(12(9)17)13-11-8-5-4-6-10(8)25-14(11)20-16(19-13)24-2/h7H,3-6,17H2,1-2H3
InChIKeyKJBYQUWXTYDNMT-UHFFFAOYSA-N
XLogP2.85
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 5-amino-1-(10-methylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)pyrazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-(10-methylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-(10-methylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)pyrazole-4-carboxylate (CID 1256937) is ethyl 5-amino-1-(10-methylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-(10-methylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-(10-methylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2nc(SC)nc3sc4c(c23)CCC4)c1N.
What is the InChIKey of ethyl 5-amino-1-(10-methylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)pyrazole-4-carboxylate?
The InChIKey is KJBYQUWXTYDNMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2S2/c1-3-23-15(22)9-7-18-21(12(9)17)13-11-8-5-4-6-10(8)25-14(11)20-16(19-13)24-2/h7H,3-6,17H2,1-2H3.
What are the key properties of ethyl 5-amino-1-(10-methylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)pyrazole-4-carboxylate?
ethyl 5-amino-1-(10-methylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)pyrazole-4-carboxylate has a molecular weight of 375.48 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-(10-methylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)pyrazole-4-carboxylate is sourced from PubChem (CID 1256937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).