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

C20H18N4OS2 — CID 23853044

IUPAC7-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
SMILESC=CCSc1nnc2c3sc4c(c3c(=O)n(-c3ccccc3)n12)CCCC4
InChIInChI=1S/C20H18N4OS2/c1-2-12-26-20-22-21-18-17-16(14-10-6-7-11-15(14)27-17)19(25)23(24(18)20)13-8-4-3-5-9-13/h2-5,8-9H,1,6-7,10-12H2
InChIKeyDQDWBYDPJXDUPU-UHFFFAOYSA-N
MW394.53 g/mol
LogP4.25
Rot. Bonds4

About 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

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 (PubChem CID 23853044) has the molecular formula C20H18N4OS2 and a molecular weight of 394.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-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
PubChem CID23853044
Molecular FormulaC20H18N4OS2
Molecular Weight394.53 g/mol
Exact Mass394.09
IUPAC Name7-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
SMILESC=CCSc1nnc2c3sc4c(c3c(=O)n(-c3ccccc3)n12)CCCC4
InChIInChI=1S/C20H18N4OS2/c1-2-12-26-20-22-21-18-17-16(14-10-6-7-11-15(14)27-17)19(25)23(24(18)20)13-8-4-3-5-9-13/h2-5,8-9H,1,6-7,10-12H2
InChIKeyDQDWBYDPJXDUPU-UHFFFAOYSA-N
XLogP4.25
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.53
LogP ≤ 54.25
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-16-thia-3,4,6,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,10(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-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
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
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
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
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
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
N-methyl-2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-phenylacetamide
CID 3965838
2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-prop-2-enylpropanamide
CID 55419191
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
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
2-[(2-fluorophenyl)methylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3808414
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCSc1nnc2c3sc4c(c3c(=O)n(-c3ccccc3)n12)CCCC4.
What is the InChIKey of 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?
The InChIKey is DQDWBYDPJXDUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4OS2/c1-2-12-26-20-22-21-18-17-16(14-10-6-7-11-15(14)27-17)19(25)23(24(18)20)13-8-4-3-5-9-13/h2-5,8-9H,1,6-7,10-12H2.
What are the key properties of 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?
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 has a molecular weight of 394.53 g/mol, XLogP of 4.25, 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-16-thia-3,4,6,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,10(15)-tetraen-8-one is sourced from PubChem (CID 23853044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).