3-(phenylsulfanylmethyl)-5,16-dithia-2,7-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),6,10(15)-trien-8-one

C19H18N2OS3 — CID 43845278

IUPAC3-(phenylsulfanylmethyl)-5,16-dithia-2,7-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),6,10(15)-trien-8-one
SMILESO=c1nc2n(c3sc4c(c13)CCCC4)C(CSc1ccccc1)CS2
InChIInChI=1S/C19H18N2OS3/c22-17-16-14-8-4-5-9-15(14)25-18(16)21-12(11-24-19(21)20-17)10-23-13-6-2-1-3-7-13/h1-3,6-7,12H,4-5,8-11H2
InChIKeyKSZPXZVSJDMIFA-UHFFFAOYSA-N
MW386.57 g/mol
LogP4.78
Rot. Bonds3

About 3-(phenylsulfanylmethyl)-5,16-dithia-2,7-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),6,10(15)-trien-8-one

3-(phenylsulfanylmethyl)-5,16-dithia-2,7-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),6,10(15)-trien-8-one (PubChem CID 43845278) has the molecular formula C19H18N2OS3 and a molecular weight of 386.57 g/mol. Its IUPAC name is 3-(phenylsulfanylmethyl)-5,16-dithia-2,7-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),6,10(15)-trien-8-one.

Molecular Properties

Compound Name3-(phenylsulfanylmethyl)-5,16-dithia-2,7-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),6,10(15)-trien-8-one
PubChem CID43845278
Molecular FormulaC19H18N2OS3
Molecular Weight386.57 g/mol
Exact Mass386.06
IUPAC Name3-(phenylsulfanylmethyl)-5,16-dithia-2,7-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),6,10(15)-trien-8-one
SMILESO=c1nc2n(c3sc4c(c13)CCCC4)C(CSc1ccccc1)CS2
InChIInChI=1S/C19H18N2OS3/c22-17-16-14-8-4-5-9-15(14)25-18(16)21-12(11-24-19(21)20-17)10-23-13-6-2-1-3-7-13/h1-3,6-7,12H,4-5,8-11H2
InChIKeyKSZPXZVSJDMIFA-UHFFFAOYSA-N
XLogP4.78
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.57
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(phenylsulfanylmethyl)-5,16-dithia-2,7-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),6,10(15)-trien-8-one with MolForge

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Related Compounds

3-methyl-2-[(4-phenylphenyl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7169141
4-hydroxy-5-phenyl-16-thia-2,7-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),4,6,10(15)-tetraen-8-one
CID 2323351
14-methyl-8,12-dithia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-one
CID 2882681
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
(3R)-3-[(2,5-dichlorophenyl)sulfanylmethyl]-2,3-dihydro-[1,3]thiazolo[2,3-b]quinazolin-5-one
CID 1490360
2-benzylsulfanyl-3-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3129010
(14Z)-14-[hydroxy-(2-methylphenyl)methylidene]-3-thia-1,12-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),12,15,17,19-hexaen-11-one
CID 135681235
2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2438978
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
2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-phenylsulfanylphenyl)acetamide
CID 4029365
2-[(3-fluorophenyl)methylsulfanyl]-3-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 112773819
1,3-bis(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
CID 18829368

Frequently Asked Questions

What is the IUPAC name of 3-(phenylsulfanylmethyl)-5,16-dithia-2,7-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),6,10(15)-trien-8-one?
The IUPAC name of 3-(phenylsulfanylmethyl)-5,16-dithia-2,7-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),6,10(15)-trien-8-one (CID 43845278) is 3-(phenylsulfanylmethyl)-5,16-dithia-2,7-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),6,10(15)-trien-8-one.
What is the SMILES notation for 3-(phenylsulfanylmethyl)-5,16-dithia-2,7-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),6,10(15)-trien-8-one?
The canonical SMILES for 3-(phenylsulfanylmethyl)-5,16-dithia-2,7-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),6,10(15)-trien-8-one is O=c1nc2n(c3sc4c(c13)CCCC4)C(CSc1ccccc1)CS2.
What is the InChIKey of 3-(phenylsulfanylmethyl)-5,16-dithia-2,7-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),6,10(15)-trien-8-one?
The InChIKey is KSZPXZVSJDMIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2OS3/c22-17-16-14-8-4-5-9-15(14)25-18(16)21-12(11-24-19(21)20-17)10-23-13-6-2-1-3-7-13/h1-3,6-7,12H,4-5,8-11H2.
What are the key properties of 3-(phenylsulfanylmethyl)-5,16-dithia-2,7-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),6,10(15)-trien-8-one?
3-(phenylsulfanylmethyl)-5,16-dithia-2,7-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),6,10(15)-trien-8-one has a molecular weight of 386.57 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(phenylsulfanylmethyl)-5,16-dithia-2,7-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),6,10(15)-trien-8-one is sourced from PubChem (CID 43845278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).