7-(4-methoxyphenyl)-12-propan-2-yl-3-propan-2-ylsulfanyl-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 3811055

IUPAC7-(4-methoxyphenyl)-12-propan-2-yl-3-propan-2-ylsulfanyl-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
SMILESCOc1ccc(-n2c(=O)c3c4c(sc3n3c(SC(C)C)nnc23)COC(C(C)C)C4)cc1
InChIInChI=1S/C23H26N4O3S2/c1-12(2)17-10-16-18(11-30-17)32-21-19(16)20(28)26(14-6-8-15(29-5)9-7-14)22-24-25-23(27(21)22)31-13(3)4/h6-9,12-13,17H,10-11H2,1-5H3
InChIKeyANVDQTDIUPMMPB-UHFFFAOYSA-N
MW470.62 g/mol
LogP4.70
Rot. Bonds5

About 7-(4-methoxyphenyl)-12-propan-2-yl-3-propan-2-ylsulfanyl-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-propan-2-ylsulfanyl-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 3811055) 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-propan-2-ylsulfanyl-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-propan-2-ylsulfanyl-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 CID3811055
Molecular FormulaC23H26N4O3S2
Molecular Weight470.62 g/mol
Exact Mass470.14
IUPAC Name7-(4-methoxyphenyl)-12-propan-2-yl-3-propan-2-ylsulfanyl-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
SMILESCOc1ccc(-n2c(=O)c3c4c(sc3n3c(SC(C)C)nnc23)COC(C(C)C)C4)cc1
InChIInChI=1S/C23H26N4O3S2/c1-12(2)17-10-16-18(11-30-17)32-21-19(16)20(28)26(14-6-8-15(29-5)9-7-14)22-24-25-23(27(21)22)31-13(3)4/h6-9,12-13,17H,10-11H2,1-5H3
InChIKeyANVDQTDIUPMMPB-UHFFFAOYSA-N
XLogP4.70
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
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-propan-2-ylsulfanyl-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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Related Compounds

methyl {[5-oxo-4-phenyl-7-(propan-2-yl)-4,5,6,9-tetrahydro-7H-pyrano[4',3':4,5]thieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl]sulfanyl}acetate
CID 3640565
1-(ethylsulfanyl)-4-(4-methoxyphenyl)-6,7,8,9-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one
CID 1361981
1-(benzylsulfanyl)-7-ethyl-4,7-dimethyl-6,9-dihydro-7H-pyrano[4',3':4,5]thieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one
CID 659204
7-(2-Methoxyphenyl)-3-prop-2-enylsulfanyl-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one
CID 659420
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
12,12-Dimethyl-7-(2-phenylethyl)-3-prop-2-enylsulfanyl-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 660767
5-allyl-8-[(4-methoxyphenyl)amino]-2,3-dimethylthieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-4(5H)-one
CID 1178243
7-ethyl-4,7-dimethyl-1-(phenethylthio)-6,7-dihydro-4H-pyrano[4',3':4,5]thieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(9H)-one
CID 2927980
1-[(4-isopropoxybenzyl)thio]-4-methyl-6,7,8,9-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one
CID 2959809
7-Isopropyl-1-mercapto-4-(4-methoxy-phenyl)-6,9-dihydro-4H,7H-8-oxa-10-thia-2,3,4,10b-tetraaza-cycl openta[a]fluoren-5-one
CID 3549834
4-(4-methylphenyl)-1-(methylsulfanyl)-7-(propan-2-yl)-6,9-dihydro-7H-pyrano[4',3':4,5]thieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one
CID 3820099
4-(4-methoxyphenyl)-1-[(3-methylbutyl)sulfanyl]-7-(propan-2-yl)-6,9-dihydro-7H-pyrano[4',3':4,5]thieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one
CID 3284348

Frequently Asked Questions

What is the IUPAC name of 7-(4-methoxyphenyl)-12-propan-2-yl-3-propan-2-ylsulfanyl-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-propan-2-ylsulfanyl-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 3811055) is 7-(4-methoxyphenyl)-12-propan-2-yl-3-propan-2-ylsulfanyl-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-propan-2-ylsulfanyl-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-propan-2-ylsulfanyl-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 COc1ccc(-n2c(=O)c3c4c(sc3n3c(SC(C)C)nnc23)COC(C(C)C)C4)cc1.
What is the InChIKey of 7-(4-methoxyphenyl)-12-propan-2-yl-3-propan-2-ylsulfanyl-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 ANVDQTDIUPMMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S2/c1-12(2)17-10-16-18(11-30-17)32-21-19(16)20(28)26(14-6-8-15(29-5)9-7-14)22-24-25-23(27(21)22)31-13(3)4/h6-9,12-13,17H,10-11H2,1-5H3.
What are the key properties of 7-(4-methoxyphenyl)-12-propan-2-yl-3-propan-2-ylsulfanyl-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-propan-2-ylsulfanyl-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, 5 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-propan-2-ylsulfanyl-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 3811055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).