4-(4-methoxyphenyl)-5-(3-methylbutylsulfanyl)-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

C24H30N2O3S2 — CID 3310628

IUPAC4-(4-methoxyphenyl)-5-(3-methylbutylsulfanyl)-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCOc1ccc(-n2c(SCCC(C)C)nc3sc4c(c3c2=O)CC(C(C)C)OC4)cc1
InChIInChI=1S/C24H30N2O3S2/c1-14(2)10-11-30-24-25-22-21(18-12-19(15(3)4)29-13-20(18)31-22)23(27)26(24)16-6-8-17(28-5)9-7-16/h6-9,14-15,19H,10-13H2,1-5H3
InChIKeyDGDZZUGDIGPCTE-UHFFFAOYSA-N
MW458.65 g/mol
LogP5.69
Rot. Bonds7

About 4-(4-methoxyphenyl)-5-(3-methylbutylsulfanyl)-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

4-(4-methoxyphenyl)-5-(3-methylbutylsulfanyl)-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 3310628) has the molecular formula C24H30N2O3S2 and a molecular weight of 458.65 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-5-(3-methylbutylsulfanyl)-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-5-(3-methylbutylsulfanyl)-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
PubChem CID3310628
Molecular FormulaC24H30N2O3S2
Molecular Weight458.65 g/mol
Exact Mass458.17
IUPAC Name4-(4-methoxyphenyl)-5-(3-methylbutylsulfanyl)-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCOc1ccc(-n2c(SCCC(C)C)nc3sc4c(c3c2=O)CC(C(C)C)OC4)cc1
InChIInChI=1S/C24H30N2O3S2/c1-14(2)10-11-30-24-25-22-21(18-12-19(15(3)4)29-13-20(18)31-22)23(27)26(24)16-6-8-17(28-5)9-7-16/h6-9,14-15,19H,10-13H2,1-5H3
InChIKeyDGDZZUGDIGPCTE-UHFFFAOYSA-N
XLogP5.69
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.65
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-5-(3-methylbutylsulfanyl)-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The IUPAC name of 4-(4-methoxyphenyl)-5-(3-methylbutylsulfanyl)-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 3310628) is 4-(4-methoxyphenyl)-5-(3-methylbutylsulfanyl)-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.
What is the SMILES notation for 4-(4-methoxyphenyl)-5-(3-methylbutylsulfanyl)-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The canonical SMILES for 4-(4-methoxyphenyl)-5-(3-methylbutylsulfanyl)-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is COc1ccc(-n2c(SCCC(C)C)nc3sc4c(c3c2=O)CC(C(C)C)OC4)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-5-(3-methylbutylsulfanyl)-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The InChIKey is DGDZZUGDIGPCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O3S2/c1-14(2)10-11-30-24-25-22-21(18-12-19(15(3)4)29-13-20(18)31-22)23(27)26(24)16-6-8-17(28-5)9-7-16/h6-9,14-15,19H,10-13H2,1-5H3.
What are the key properties of 4-(4-methoxyphenyl)-5-(3-methylbutylsulfanyl)-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
4-(4-methoxyphenyl)-5-(3-methylbutylsulfanyl)-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one has a molecular weight of 458.65 g/mol, XLogP of 5.69, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-5-(3-methylbutylsulfanyl)-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 3310628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).