3-(1,3-benzodioxol-5-ylmethylsulfanyl)-13-benzyl-7-(3-methylphenyl)-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one

C32H27N5O3S2 — CID 3925507

IUPAC3-(1,3-benzodioxol-5-ylmethylsulfanyl)-13-benzyl-7-(3-methylphenyl)-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
SMILESCc1cccc(-n2c(=O)c3c4c(sc3n3c(SCc5ccc6c(c5)OCO6)nnc23)CN(Cc2ccccc2)CC4)c1
InChIInChI=1S/C32H27N5O3S2/c1-20-6-5-9-23(14-20)36-29(38)28-24-12-13-35(16-21-7-3-2-4-8-21)17-27(24)42-30(28)37-31(36)33-34-32(37)41-18-22-10-11-25-26(15-22)40-19-39-25/h2-11,14-15H,12-13,16-19H2,1H3
InChIKeyPVBTVDQIBNXNQE-UHFFFAOYSA-N
MW593.73 g/mol
LogP5.98
Rot. Bonds6

About 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-13-benzyl-7-(3-methylphenyl)-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one

3-(1,3-benzodioxol-5-ylmethylsulfanyl)-13-benzyl-7-(3-methylphenyl)-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one (PubChem CID 3925507) has the molecular formula C32H27N5O3S2 and a molecular weight of 593.73 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-13-benzyl-7-(3-methylphenyl)-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethylsulfanyl)-13-benzyl-7-(3-methylphenyl)-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
PubChem CID3925507
Molecular FormulaC32H27N5O3S2
Molecular Weight593.73 g/mol
Exact Mass593.16
IUPAC Name3-(1,3-benzodioxol-5-ylmethylsulfanyl)-13-benzyl-7-(3-methylphenyl)-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
SMILESCc1cccc(-n2c(=O)c3c4c(sc3n3c(SCc5ccc6c(c5)OCO6)nnc23)CN(Cc2ccccc2)CC4)c1
InChIInChI=1S/C32H27N5O3S2/c1-20-6-5-9-23(14-20)36-29(38)28-24-12-13-35(16-21-7-3-2-4-8-21)17-27(24)42-30(28)37-31(36)33-34-32(37)41-18-22-10-11-25-26(15-22)40-19-39-25/h2-11,14-15H,12-13,16-19H2,1H3
InChIKeyPVBTVDQIBNXNQE-UHFFFAOYSA-N
XLogP5.98
TPSA73.89 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.73
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-13-benzyl-7-(3-methylphenyl)-16-thia-2,4,5,7,13-pentazatetracyclo[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

3-benzylsulfanyl-7-(3-chlorophenyl)-13-methyl-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
CID 2012673
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
3-[(3,4-dichlorophenyl)methylsulfanyl]-13-methyl-7-phenyl-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 3821503
7-(3-methylphenyl)-3-methylsulfanyl-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 1387645
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
11-benzyl-4-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 18849452
7-(3-chlorophenyl)-13-methyl-3-(2-phenoxyethylsulfanyl)-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
CID 3965730
3-benzylsulfanyl-12,12-dimethyl-7-(4-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 15992856
7-(3-chlorophenyl)-3-[(2,4-dichlorophenyl)methylsulfanyl]-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 3740946
(13S)-13-methyl-7-phenyl-3-[(4-propan-2-yloxyphenyl)methylsulfanyl]-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 2718234
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

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-13-benzyl-7-(3-methylphenyl)-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-13-benzyl-7-(3-methylphenyl)-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one (CID 3925507) is 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-13-benzyl-7-(3-methylphenyl)-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-13-benzyl-7-(3-methylphenyl)-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-13-benzyl-7-(3-methylphenyl)-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one is Cc1cccc(-n2c(=O)c3c4c(sc3n3c(SCc5ccc6c(c5)OCO6)nnc23)CN(Cc2ccccc2)CC4)c1.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-13-benzyl-7-(3-methylphenyl)-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one?
The InChIKey is PVBTVDQIBNXNQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N5O3S2/c1-20-6-5-9-23(14-20)36-29(38)28-24-12-13-35(16-21-7-3-2-4-8-21)17-27(24)42-30(28)37-31(36)33-34-32(37)41-18-22-10-11-25-26(15-22)40-19-39-25/h2-11,14-15H,12-13,16-19H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-13-benzyl-7-(3-methylphenyl)-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one?
3-(1,3-benzodioxol-5-ylmethylsulfanyl)-13-benzyl-7-(3-methylphenyl)-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one has a molecular weight of 593.73 g/mol, XLogP of 5.98, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-13-benzyl-7-(3-methylphenyl)-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one is sourced from PubChem (CID 3925507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).