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

C18H16N4OS2 — CID 1367282

IUPAC3-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
SMILESCn1c(=O)c2c3c(sc2n2c(SCc4ccccc4)nnc12)CCC3
InChIInChI=1S/C18H16N4OS2/c1-21-15(23)14-12-8-5-9-13(12)25-16(14)22-17(21)19-20-18(22)24-10-11-6-3-2-4-7-11/h2-4,6-7H,5,8-10H2,1H3
InChIKeyPJKNHXUZWAIQPM-UHFFFAOYSA-N
MW368.49 g/mol
LogP3.42
Rot. Bonds3

About 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

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 (PubChem CID 1367282) has the molecular formula C18H16N4OS2 and a molecular weight of 368.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID1367282
Molecular FormulaC18H16N4OS2
Molecular Weight368.49 g/mol
Exact Mass368.08
IUPAC Name3-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
SMILESCn1c(=O)c2c3c(sc2n2c(SCc4ccccc4)nnc12)CCC3
InChIInChI=1S/C18H16N4OS2/c1-21-15(23)14-12-8-5-9-13(12)25-16(14)22-17(21)19-20-18(22)24-10-11-6-3-2-4-7-11/h2-4,6-7H,5,8-10H2,1H3
InChIKeyPJKNHXUZWAIQPM-UHFFFAOYSA-N
XLogP3.42
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.49
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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-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
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
(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
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-methyl-2-[(4-phenylphenyl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7169141
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-benzylsulfanyl-8-cyclohexyl-10-thia-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),3,5,11(16)-tetraen-7-one
CID 23818616
3,8-bis(benzylsulfanyl)-16-tert-butyl-19-thia-2,4,5,7,9,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaene
CID 3892946
(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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1c(=O)c2c3c(sc2n2c(SCc4ccccc4)nnc12)CCC3.
What is the InChIKey of 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?
The InChIKey is PJKNHXUZWAIQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4OS2/c1-21-15(23)14-12-8-5-9-13(12)25-16(14)22-17(21)19-20-18(22)24-10-11-6-3-2-4-7-11/h2-4,6-7H,5,8-10H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 368.49 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 1367282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).