propan-2-yl 6-amino-12,14-dioxa-4-thia-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3(7),5,8,10,15-hexaene-5-carboxylate

C16H14N2O4S — CID 43812092

IUPACpropan-2-yl 6-amino-12,14-dioxa-4-thia-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3(7),5,8,10,15-hexaene-5-carboxylate
SMILESCC(C)OC(=O)c1sc2nc3cc4c(cc3cc2c1N)OCO4
InChIInChI=1S/C16H14N2O4S/c1-7(2)22-16(19)14-13(17)9-3-8-4-11-12(21-6-20-11)5-10(8)18-15(9)23-14/h3-5,7H,6,17H2,1-2H3
InChIKeyAXHNSJXYKHLZRU-UHFFFAOYSA-N
MW330.37 g/mol
LogP3.33
Rot. Bonds2

About propan-2-yl 6-amino-12,14-dioxa-4-thia-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3(7),5,8,10,15-hexaene-5-carboxylate

propan-2-yl 6-amino-12,14-dioxa-4-thia-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3(7),5,8,10,15-hexaene-5-carboxylate (PubChem CID 43812092) has the molecular formula C16H14N2O4S and a molecular weight of 330.37 g/mol. Its IUPAC name is propan-2-yl 6-amino-12,14-dioxa-4-thia-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3(7),5,8,10,15-hexaene-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 6-amino-12,14-dioxa-4-thia-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3(7),5,8,10,15-hexaene-5-carboxylate
PubChem CID43812092
Molecular FormulaC16H14N2O4S
Molecular Weight330.37 g/mol
Exact Mass330.07
IUPAC Namepropan-2-yl 6-amino-12,14-dioxa-4-thia-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3(7),5,8,10,15-hexaene-5-carboxylate
SMILESCC(C)OC(=O)c1sc2nc3cc4c(cc3cc2c1N)OCO4
InChIInChI=1S/C16H14N2O4S/c1-7(2)22-16(19)14-13(17)9-3-8-4-11-12(21-6-20-11)5-10(8)18-15(9)23-14/h3-5,7H,6,17H2,1-2H3
InChIKeyAXHNSJXYKHLZRU-UHFFFAOYSA-N
XLogP3.33
TPSA83.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze propan-2-yl 6-amino-12,14-dioxa-4-thia-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3(7),5,8,10,15-hexaene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-amino-12,14-dioxa-4-thia-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3(7),5,8,10,15-hexaene-5-carboxylate?
The IUPAC name of propan-2-yl 6-amino-12,14-dioxa-4-thia-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3(7),5,8,10,15-hexaene-5-carboxylate (CID 43812092) is propan-2-yl 6-amino-12,14-dioxa-4-thia-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3(7),5,8,10,15-hexaene-5-carboxylate.
What is the SMILES notation for propan-2-yl 6-amino-12,14-dioxa-4-thia-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3(7),5,8,10,15-hexaene-5-carboxylate?
The canonical SMILES for propan-2-yl 6-amino-12,14-dioxa-4-thia-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3(7),5,8,10,15-hexaene-5-carboxylate is CC(C)OC(=O)c1sc2nc3cc4c(cc3cc2c1N)OCO4.
What is the InChIKey of propan-2-yl 6-amino-12,14-dioxa-4-thia-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3(7),5,8,10,15-hexaene-5-carboxylate?
The InChIKey is AXHNSJXYKHLZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4S/c1-7(2)22-16(19)14-13(17)9-3-8-4-11-12(21-6-20-11)5-10(8)18-15(9)23-14/h3-5,7H,6,17H2,1-2H3.
What are the key properties of propan-2-yl 6-amino-12,14-dioxa-4-thia-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3(7),5,8,10,15-hexaene-5-carboxylate?
propan-2-yl 6-amino-12,14-dioxa-4-thia-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3(7),5,8,10,15-hexaene-5-carboxylate has a molecular weight of 330.37 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6-amino-12,14-dioxa-4-thia-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3(7),5,8,10,15-hexaene-5-carboxylate is sourced from PubChem (CID 43812092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).