13-ethyl-14-(furan-2-ylmethyl)-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one

C21H21N3O3S — CID 1416241

IUPAC13-ethyl-14-(furan-2-ylmethyl)-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one
SMILESCCc1nc2c(sc3nc4c(cc32)COC(C)(C)C4)c(=O)n1Cc1ccco1
InChIInChI=1S/C21H21N3O3S/c1-4-16-23-17-14-8-12-11-27-21(2,3)9-15(12)22-19(14)28-18(17)20(25)24(16)10-13-6-5-7-26-13/h5-8H,4,9-11H2,1-3H3
InChIKeyYKVYDTMSXDECQO-UHFFFAOYSA-N
MW395.48 g/mol
LogP4.06
Rot. Bonds3

About 13-ethyl-14-(furan-2-ylmethyl)-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one

13-ethyl-14-(furan-2-ylmethyl)-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one (PubChem CID 1416241) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is 13-ethyl-14-(furan-2-ylmethyl)-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one.

Molecular Properties

Compound Name13-ethyl-14-(furan-2-ylmethyl)-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one
PubChem CID1416241
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name13-ethyl-14-(furan-2-ylmethyl)-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one
SMILESCCc1nc2c(sc3nc4c(cc32)COC(C)(C)C4)c(=O)n1Cc1ccco1
InChIInChI=1S/C21H21N3O3S/c1-4-16-23-17-14-8-12-11-27-21(2,3)9-15(12)22-19(14)28-18(17)20(25)24(16)10-13-6-5-7-26-13/h5-8H,4,9-11H2,1-3H3
InChIKeyYKVYDTMSXDECQO-UHFFFAOYSA-N
XLogP4.06
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 13-ethyl-14-(furan-2-ylmethyl)-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-ethyl-14-(furan-2-ylmethyl)-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one?
The IUPAC name of 13-ethyl-14-(furan-2-ylmethyl)-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one (CID 1416241) is 13-ethyl-14-(furan-2-ylmethyl)-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one.
What is the SMILES notation for 13-ethyl-14-(furan-2-ylmethyl)-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one?
The canonical SMILES for 13-ethyl-14-(furan-2-ylmethyl)-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one is CCc1nc2c(sc3nc4c(cc32)COC(C)(C)C4)c(=O)n1Cc1ccco1.
What is the InChIKey of 13-ethyl-14-(furan-2-ylmethyl)-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one?
The InChIKey is YKVYDTMSXDECQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-4-16-23-17-14-8-12-11-27-21(2,3)9-15(12)22-19(14)28-18(17)20(25)24(16)10-13-6-5-7-26-13/h5-8H,4,9-11H2,1-3H3.
What are the key properties of 13-ethyl-14-(furan-2-ylmethyl)-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one?
13-ethyl-14-(furan-2-ylmethyl)-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one has a molecular weight of 395.48 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-ethyl-14-(furan-2-ylmethyl)-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one is sourced from PubChem (CID 1416241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).