7-(4-methoxyphenyl)-12-propan-2-yl-3-propylsulfanyl-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

C23H26N4O3S2 — CID 2936611

IUPAC7-(4-methoxyphenyl)-12-propan-2-yl-3-propylsulfanyl-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
SMILESCCCSc1nnc2n(-c3ccc(OC)cc3)c(=O)c3c4c(sc3n12)COC(C(C)C)C4
InChIInChI=1S/C23H26N4O3S2/c1-5-10-31-23-25-24-22-26(14-6-8-15(29-4)9-7-14)20(28)19-16-11-17(13(2)3)30-12-18(16)32-21(19)27(22)23/h6-9,13,17H,5,10-12H2,1-4H3
InChIKeyKCKWFCCKGZLJPF-UHFFFAOYSA-N
MW470.62 g/mol
LogP4.70
Rot. Bonds6

About 7-(4-methoxyphenyl)-12-propan-2-yl-3-propylsulfanyl-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

7-(4-methoxyphenyl)-12-propan-2-yl-3-propylsulfanyl-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 2936611) has the molecular formula C23H26N4O3S2 and a molecular weight of 470.62 g/mol. Its IUPAC name is 7-(4-methoxyphenyl)-12-propan-2-yl-3-propylsulfanyl-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 Name7-(4-methoxyphenyl)-12-propan-2-yl-3-propylsulfanyl-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 CID2936611
Molecular FormulaC23H26N4O3S2
Molecular Weight470.62 g/mol
Exact Mass470.14
IUPAC Name7-(4-methoxyphenyl)-12-propan-2-yl-3-propylsulfanyl-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
SMILESCCCSc1nnc2n(-c3ccc(OC)cc3)c(=O)c3c4c(sc3n12)COC(C(C)C)C4
InChIInChI=1S/C23H26N4O3S2/c1-5-10-31-23-25-24-22-26(14-6-8-15(29-4)9-7-14)20(28)19-16-11-17(13(2)3)30-12-18(16)32-21(19)27(22)23/h6-9,13,17H,5,10-12H2,1-4H3
InChIKeyKCKWFCCKGZLJPF-UHFFFAOYSA-N
XLogP4.70
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.62
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 7-(4-methoxyphenyl)-12-propan-2-yl-3-propylsulfanyl-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 7-(4-methoxyphenyl)-12-propan-2-yl-3-propylsulfanyl-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 7-(4-methoxyphenyl)-12-propan-2-yl-3-propylsulfanyl-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 2936611) is 7-(4-methoxyphenyl)-12-propan-2-yl-3-propylsulfanyl-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 7-(4-methoxyphenyl)-12-propan-2-yl-3-propylsulfanyl-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 7-(4-methoxyphenyl)-12-propan-2-yl-3-propylsulfanyl-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 CCCSc1nnc2n(-c3ccc(OC)cc3)c(=O)c3c4c(sc3n12)COC(C(C)C)C4.
What is the InChIKey of 7-(4-methoxyphenyl)-12-propan-2-yl-3-propylsulfanyl-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 KCKWFCCKGZLJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S2/c1-5-10-31-23-25-24-22-26(14-6-8-15(29-4)9-7-14)20(28)19-16-11-17(13(2)3)30-12-18(16)32-21(19)27(22)23/h6-9,13,17H,5,10-12H2,1-4H3.
What are the key properties of 7-(4-methoxyphenyl)-12-propan-2-yl-3-propylsulfanyl-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?
7-(4-methoxyphenyl)-12-propan-2-yl-3-propylsulfanyl-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 470.62 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methoxyphenyl)-12-propan-2-yl-3-propylsulfanyl-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 2936611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).