7-benzoyl-3-propylsulfanyl-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one

C20H18N4O2S2 — CID 35205126

IUPAC7-benzoyl-3-propylsulfanyl-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one
SMILESCCCSc1nnc2n(C(=O)c3ccccc3)c(=O)c3c4c(sc3n12)CCC4
InChIInChI=1S/C20H18N4O2S2/c1-2-11-27-20-22-21-19-23(16(25)12-7-4-3-5-8-12)17(26)15-13-9-6-10-14(13)28-18(15)24(19)20/h3-5,7-8H,2,6,9-11H2,1H3
InChIKeyWFXGLCZSVGJRKH-UHFFFAOYSA-N
MW410.52 g/mol
LogP3.79
Rot. Bonds4

About 7-benzoyl-3-propylsulfanyl-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one

7-benzoyl-3-propylsulfanyl-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one (PubChem CID 35205126) has the molecular formula C20H18N4O2S2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 7-benzoyl-3-propylsulfanyl-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one.

Molecular Properties

Compound Name7-benzoyl-3-propylsulfanyl-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one
PubChem CID35205126
Molecular FormulaC20H18N4O2S2
Molecular Weight410.52 g/mol
Exact Mass410.09
IUPAC Name7-benzoyl-3-propylsulfanyl-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one
SMILESCCCSc1nnc2n(C(=O)c3ccccc3)c(=O)c3c4c(sc3n12)CCC4
InChIInChI=1S/C20H18N4O2S2/c1-2-11-27-20-22-21-19-23(16(25)12-7-4-3-5-8-12)17(26)15-13-9-6-10-14(13)28-18(15)24(19)20/h3-5,7-8H,2,6,9-11H2,1H3
InChIKeyWFXGLCZSVGJRKH-UHFFFAOYSA-N
XLogP3.79
TPSA69.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 7-benzoyl-3-propylsulfanyl-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one with MolForge

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Related Compounds

3-benzylsulfanyl-7-methyl-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 1367282
methyl 2-[[8-oxo-7-(2-phenylethyl)-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 1418511
3-[(7-benzyl-8-oxo-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-(4-chlorophenyl)propanamide
CID 155816332
3-(2-phenylethylsulfanyl)-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaene
CID 3694054
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
(2R)-2-[(7-methyl-8-oxo-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-phenylpropanamide
CID 1419670
7-methyl-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 3620537
7-(4-methylphenyl)-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 6618053
3-[(4-methoxyphenyl)methylsulfanyl]-7-methyl-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 660615
3-methyl-7-(2-phenylethyl)-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 1299609
3-ethylsulfanyl-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 3560530
7,12,12-trimethyl-3-phenacylsulfanyl-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 658145

Frequently Asked Questions

What is the IUPAC name of 7-benzoyl-3-propylsulfanyl-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one?
The IUPAC name of 7-benzoyl-3-propylsulfanyl-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 35205126) is 7-benzoyl-3-propylsulfanyl-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one.
What is the SMILES notation for 7-benzoyl-3-propylsulfanyl-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one?
The canonical SMILES for 7-benzoyl-3-propylsulfanyl-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one is CCCSc1nnc2n(C(=O)c3ccccc3)c(=O)c3c4c(sc3n12)CCC4.
What is the InChIKey of 7-benzoyl-3-propylsulfanyl-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one?
The InChIKey is WFXGLCZSVGJRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2S2/c1-2-11-27-20-22-21-19-23(16(25)12-7-4-3-5-8-12)17(26)15-13-9-6-10-14(13)28-18(15)24(19)20/h3-5,7-8H,2,6,9-11H2,1H3.
What are the key properties of 7-benzoyl-3-propylsulfanyl-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one?
7-benzoyl-3-propylsulfanyl-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one has a molecular weight of 410.52 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzoyl-3-propylsulfanyl-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one is sourced from PubChem (CID 35205126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).