7-(3-methylphenyl)-3-(3-phenylprop-2-enylsulfanyl)-12-propan-2-yl-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

C29H28N4O2S2 — CID 3756309

IUPAC7-(3-methylphenyl)-3-(3-phenylprop-2-enylsulfanyl)-12-propan-2-yl-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
SMILESCc1cccc(-n2c(=O)c3c4c(sc3n3c(SCC=Cc5ccccc5)nnc23)COC(C(C)C)C4)c1
InChIInChI=1S/C29H28N4O2S2/c1-18(2)23-16-22-24(17-35-23)37-27-25(22)26(34)32(21-13-7-9-19(3)15-21)28-30-31-29(33(27)28)36-14-8-12-20-10-5-4-6-11-20/h4-13,15,18,23H,14,16-17H2,1-3H3
InChIKeyOAJASHMUXNWCEF-UHFFFAOYSA-N
MW528.70 g/mol
LogP6.31
Rot. Bonds6

About 7-(3-methylphenyl)-3-(3-phenylprop-2-enylsulfanyl)-12-propan-2-yl-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-(3-methylphenyl)-3-(3-phenylprop-2-enylsulfanyl)-12-propan-2-yl-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 3756309) has the molecular formula C29H28N4O2S2 and a molecular weight of 528.70 g/mol. Its IUPAC name is 7-(3-methylphenyl)-3-(3-phenylprop-2-enylsulfanyl)-12-propan-2-yl-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-(3-methylphenyl)-3-(3-phenylprop-2-enylsulfanyl)-12-propan-2-yl-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 CID3756309
Molecular FormulaC29H28N4O2S2
Molecular Weight528.70 g/mol
Exact Mass528.17
IUPAC Name7-(3-methylphenyl)-3-(3-phenylprop-2-enylsulfanyl)-12-propan-2-yl-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
SMILESCc1cccc(-n2c(=O)c3c4c(sc3n3c(SCC=Cc5ccccc5)nnc23)COC(C(C)C)C4)c1
InChIInChI=1S/C29H28N4O2S2/c1-18(2)23-16-22-24(17-35-23)37-27-25(22)26(34)32(21-13-7-9-19(3)15-21)28-30-31-29(33(27)28)36-14-8-12-20-10-5-4-6-11-20/h4-13,15,18,23H,14,16-17H2,1-3H3
InChIKeyOAJASHMUXNWCEF-UHFFFAOYSA-N
XLogP6.31
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.70
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 7-(3-methylphenyl)-3-(3-phenylprop-2-enylsulfanyl)-12-propan-2-yl-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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Launch Full Analysis

Related Compounds

ethyl 2-[[(12R)-7-(3-methylphenyl)-8-oxo-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl]sulfanyl]acetate
CID 1394422
2-[[(12S)-7-(3-methylphenyl)-8-oxo-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl]sulfanyl]-N-[(2S)-1-phenylpropan-2-yl]acetamide
CID 2196895
methyl 2-[(8-oxo-7-phenyl-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl)sulfanyl]acetate
CID 3640565
3-methyl-7-phenyl-12-propan-2-yl-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 659649
7-(3-methylphenyl)-12-propan-2-yl-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 5155438
3-ethylsulfanyl-7-(4-methoxyphenyl)-12-propan-2-yl-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 3319947
ethyl 2-[[(12R)-7-benzyl-8-oxo-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl]sulfanyl]acetate
CID 1393225
ethyl 2-[(7-benzyl-8-oxo-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl)sulfanyl]acetate
CID 3792125
(12R)-7-benzyl-3-methylsulfanyl-12-propan-2-yl-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 1386016
3-(3-chlorobut-2-enylsulfanyl)-12,12-dimethyl-7-(3-methylphenyl)-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 3803372
3-ethylsulfanyl-7-(3-methylphenyl)-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 1420323
(12R)-4-(3-methylphenyl)-5-(2-methylprop-2-enylsulfanyl)-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 1386411

Frequently Asked Questions

What is the IUPAC name of 7-(3-methylphenyl)-3-(3-phenylprop-2-enylsulfanyl)-12-propan-2-yl-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-(3-methylphenyl)-3-(3-phenylprop-2-enylsulfanyl)-12-propan-2-yl-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 3756309) is 7-(3-methylphenyl)-3-(3-phenylprop-2-enylsulfanyl)-12-propan-2-yl-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-(3-methylphenyl)-3-(3-phenylprop-2-enylsulfanyl)-12-propan-2-yl-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-(3-methylphenyl)-3-(3-phenylprop-2-enylsulfanyl)-12-propan-2-yl-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 Cc1cccc(-n2c(=O)c3c4c(sc3n3c(SCC=Cc5ccccc5)nnc23)COC(C(C)C)C4)c1.
What is the InChIKey of 7-(3-methylphenyl)-3-(3-phenylprop-2-enylsulfanyl)-12-propan-2-yl-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 OAJASHMUXNWCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O2S2/c1-18(2)23-16-22-24(17-35-23)37-27-25(22)26(34)32(21-13-7-9-19(3)15-21)28-30-31-29(33(27)28)36-14-8-12-20-10-5-4-6-11-20/h4-13,15,18,23H,14,16-17H2,1-3H3.
What are the key properties of 7-(3-methylphenyl)-3-(3-phenylprop-2-enylsulfanyl)-12-propan-2-yl-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-(3-methylphenyl)-3-(3-phenylprop-2-enylsulfanyl)-12-propan-2-yl-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 528.70 g/mol, XLogP of 6.31, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-methylphenyl)-3-(3-phenylprop-2-enylsulfanyl)-12-propan-2-yl-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 3756309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).