ethyl 14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carboxylate

C15H16N4O3S — CID 935143

IUPACethyl 14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carboxylate
SMILESCCOC(=O)c1nc2c3c4c(sc3ncn2n1)COC(C)(C)C4
InChIInChI=1S/C15H16N4O3S/c1-4-21-14(20)11-17-12-10-8-5-15(2,3)22-6-9(8)23-13(10)16-7-19(12)18-11/h7H,4-6H2,1-3H3
InChIKeyPQGPYMPTJZHNOD-UHFFFAOYSA-N
MW332.39 g/mol
LogP2.37
Rot. Bonds2

About ethyl 14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carboxylate

ethyl 14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carboxylate (PubChem CID 935143) has the molecular formula C15H16N4O3S and a molecular weight of 332.39 g/mol. Its IUPAC name is ethyl 14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carboxylate.

Molecular Properties

Compound Nameethyl 14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carboxylate
PubChem CID935143
Molecular FormulaC15H16N4O3S
Molecular Weight332.39 g/mol
Exact Mass332.09
IUPAC Nameethyl 14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carboxylate
SMILESCCOC(=O)c1nc2c3c4c(sc3ncn2n1)COC(C)(C)C4
InChIInChI=1S/C15H16N4O3S/c1-4-21-14(20)11-17-12-10-8-5-15(2,3)22-6-9(8)23-13(10)16-7-19(12)18-11/h7H,4-6H2,1-3H3
InChIKeyPQGPYMPTJZHNOD-UHFFFAOYSA-N
XLogP2.37
TPSA78.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.39
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carboxylate?
The IUPAC name of ethyl 14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carboxylate (CID 935143) is ethyl 14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carboxylate.
What is the SMILES notation for ethyl 14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carboxylate?
The canonical SMILES for ethyl 14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carboxylate is CCOC(=O)c1nc2c3c4c(sc3ncn2n1)COC(C)(C)C4.
What is the InChIKey of ethyl 14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carboxylate?
The InChIKey is PQGPYMPTJZHNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O3S/c1-4-21-14(20)11-17-12-10-8-5-15(2,3)22-6-9(8)23-13(10)16-7-19(12)18-11/h7H,4-6H2,1-3H3.
What are the key properties of ethyl 14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carboxylate?
ethyl 14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carboxylate has a molecular weight of 332.39 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carboxylate is sourced from PubChem (CID 935143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).