3-butylsulfanyl-12,12-dimethyl-7-(2-phenylethyl)-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one

C24H28N4O2S2 — CID 660365

IUPAC3-butylsulfanyl-12,12-dimethyl-7-(2-phenylethyl)-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
SMILESCCCCSc1nnc2n(CCc3ccccc3)c(=O)c3c4c(sc3n12)COC(C)(C)C4
InChIInChI=1S/C24H28N4O2S2/c1-4-5-13-31-23-26-25-22-27(12-11-16-9-7-6-8-10-16)20(29)19-17-14-24(2,3)30-15-18(17)32-21(19)28(22)23/h6-10H,4-5,11-15H2,1-3H3
InChIKeyAWYNHBDQUNLKRE-UHFFFAOYSA-N
MW468.65 g/mol
LogP5.09
Rot. Bonds7

About 3-butylsulfanyl-12,12-dimethyl-7-(2-phenylethyl)-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one

3-butylsulfanyl-12,12-dimethyl-7-(2-phenylethyl)-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one (PubChem CID 660365) has the molecular formula C24H28N4O2S2 and a molecular weight of 468.65 g/mol. Its IUPAC name is 3-butylsulfanyl-12,12-dimethyl-7-(2-phenylethyl)-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one.

Molecular Properties

Compound Name3-butylsulfanyl-12,12-dimethyl-7-(2-phenylethyl)-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
PubChem CID660365
Molecular FormulaC24H28N4O2S2
Molecular Weight468.65 g/mol
Exact Mass468.17
IUPAC Name3-butylsulfanyl-12,12-dimethyl-7-(2-phenylethyl)-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
SMILESCCCCSc1nnc2n(CCc3ccccc3)c(=O)c3c4c(sc3n12)COC(C)(C)C4
InChIInChI=1S/C24H28N4O2S2/c1-4-5-13-31-23-26-25-22-27(12-11-16-9-7-6-8-10-16)20(29)19-17-14-24(2,3)30-15-18(17)32-21(19)28(22)23/h6-10H,4-5,11-15H2,1-3H3
InChIKeyAWYNHBDQUNLKRE-UHFFFAOYSA-N
XLogP5.09
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.65
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-butylsulfanyl-12,12-dimethyl-7-(2-phenylethyl)-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-butylsulfanyl-12,12-dimethyl-7-(2-phenylethyl)-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one?
The IUPAC name of 3-butylsulfanyl-12,12-dimethyl-7-(2-phenylethyl)-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one (CID 660365) is 3-butylsulfanyl-12,12-dimethyl-7-(2-phenylethyl)-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one.
What is the SMILES notation for 3-butylsulfanyl-12,12-dimethyl-7-(2-phenylethyl)-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one?
The canonical SMILES for 3-butylsulfanyl-12,12-dimethyl-7-(2-phenylethyl)-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one is CCCCSc1nnc2n(CCc3ccccc3)c(=O)c3c4c(sc3n12)COC(C)(C)C4.
What is the InChIKey of 3-butylsulfanyl-12,12-dimethyl-7-(2-phenylethyl)-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one?
The InChIKey is AWYNHBDQUNLKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2S2/c1-4-5-13-31-23-26-25-22-27(12-11-16-9-7-6-8-10-16)20(29)19-17-14-24(2,3)30-15-18(17)32-21(19)28(22)23/h6-10H,4-5,11-15H2,1-3H3.
What are the key properties of 3-butylsulfanyl-12,12-dimethyl-7-(2-phenylethyl)-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one?
3-butylsulfanyl-12,12-dimethyl-7-(2-phenylethyl)-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one has a molecular weight of 468.65 g/mol, XLogP of 5.09, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylsulfanyl-12,12-dimethyl-7-(2-phenylethyl)-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one is sourced from PubChem (CID 660365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).