7-phenyl-5-prop-2-enylsulfanyl-10-thia-3,4,6,7-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,11(15)-tetraen-8-one

C19H16N4OS2 — CID 171987335

IUPAC7-phenyl-5-prop-2-enylsulfanyl-10-thia-3,4,6,7-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,11(15)-tetraen-8-one
SMILESC=CCSc1nnc2c3c4c(sc3c(=O)n(-c3ccccc3)n12)CCC4
InChIInChI=1S/C19H16N4OS2/c1-2-11-25-19-21-20-17-15-13-9-6-10-14(13)26-16(15)18(24)22(23(17)19)12-7-4-3-5-8-12/h2-5,7-8H,1,6,9-11H2
InChIKeyOWPLOPIWRZXYSY-UHFFFAOYSA-N
MW380.50 g/mol
LogP3.86
Rot. Bonds4

About 7-phenyl-5-prop-2-enylsulfanyl-10-thia-3,4,6,7-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,11(15)-tetraen-8-one

7-phenyl-5-prop-2-enylsulfanyl-10-thia-3,4,6,7-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,11(15)-tetraen-8-one (PubChem CID 171987335) has the molecular formula C19H16N4OS2 and a molecular weight of 380.50 g/mol. Its IUPAC name is 7-phenyl-5-prop-2-enylsulfanyl-10-thia-3,4,6,7-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,11(15)-tetraen-8-one.

Molecular Properties

Compound Name7-phenyl-5-prop-2-enylsulfanyl-10-thia-3,4,6,7-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,11(15)-tetraen-8-one
PubChem CID171987335
Molecular FormulaC19H16N4OS2
Molecular Weight380.50 g/mol
Exact Mass380.08
IUPAC Name7-phenyl-5-prop-2-enylsulfanyl-10-thia-3,4,6,7-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,11(15)-tetraen-8-one
SMILESC=CCSc1nnc2c3c4c(sc3c(=O)n(-c3ccccc3)n12)CCC4
InChIInChI=1S/C19H16N4OS2/c1-2-11-25-19-21-20-17-15-13-9-6-10-14(13)26-16(15)18(24)22(23(17)19)12-7-4-3-5-8-12/h2-5,7-8H,1,6,9-11H2
InChIKeyOWPLOPIWRZXYSY-UHFFFAOYSA-N
XLogP3.86
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 7-phenyl-5-prop-2-enylsulfanyl-10-thia-3,4,6,7-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,11(15)-tetraen-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-phenyl-5-prop-2-enylsulfanyl-16-thia-3,4,6,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,10(15)-tetraen-8-one
CID 23853044
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
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-methyl-5-prop-2-enylsulfanyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 2057163
13-methyl-7-phenyl-3-prop-2-enylsulfanyl-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 3780655
2-[(E)-3-phenylprop-2-enyl]sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2043450
N,N-dimethyl-2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 1235012
10-(3-methylbut-2-enylsulfanyl)-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 7886105
13-tert-butyl-7-phenyl-3-prop-2-enylsulfanyl-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 2947445
10-(2-methylprop-2-enylsulfanyl)-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 1212081
(2S)-2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-prop-2-enylpropanamide
CID 27327652
2-(2-oxo-2-pyridin-2-ylethyl)sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 130188430

Frequently Asked Questions

What is the IUPAC name of 7-phenyl-5-prop-2-enylsulfanyl-10-thia-3,4,6,7-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,11(15)-tetraen-8-one?
The IUPAC name of 7-phenyl-5-prop-2-enylsulfanyl-10-thia-3,4,6,7-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,11(15)-tetraen-8-one (CID 171987335) is 7-phenyl-5-prop-2-enylsulfanyl-10-thia-3,4,6,7-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,11(15)-tetraen-8-one.
What is the SMILES notation for 7-phenyl-5-prop-2-enylsulfanyl-10-thia-3,4,6,7-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,11(15)-tetraen-8-one?
The canonical SMILES for 7-phenyl-5-prop-2-enylsulfanyl-10-thia-3,4,6,7-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,11(15)-tetraen-8-one is C=CCSc1nnc2c3c4c(sc3c(=O)n(-c3ccccc3)n12)CCC4.
What is the InChIKey of 7-phenyl-5-prop-2-enylsulfanyl-10-thia-3,4,6,7-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,11(15)-tetraen-8-one?
The InChIKey is OWPLOPIWRZXYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4OS2/c1-2-11-25-19-21-20-17-15-13-9-6-10-14(13)26-16(15)18(24)22(23(17)19)12-7-4-3-5-8-12/h2-5,7-8H,1,6,9-11H2.
What are the key properties of 7-phenyl-5-prop-2-enylsulfanyl-10-thia-3,4,6,7-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,11(15)-tetraen-8-one?
7-phenyl-5-prop-2-enylsulfanyl-10-thia-3,4,6,7-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,11(15)-tetraen-8-one has a molecular weight of 380.50 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-phenyl-5-prop-2-enylsulfanyl-10-thia-3,4,6,7-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,11(15)-tetraen-8-one is sourced from PubChem (CID 171987335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).