9-(4-chlorophenyl)-5,11,13-tris(sulfanylidene)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-dien-7-one

C15H10ClN5OS3 — CID 139222783

IUPAC9-(4-chlorophenyl)-5,11,13-tris(sulfanylidene)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-dien-7-one
SMILESO=c1[nH]c(=S)[nH]c2c1C(c1ccc(Cl)cc1)c1c([nH]c(=S)[nH]c1=S)N2
InChIInChI=1S/C15H10ClN5OS3/c16-6-3-1-5(2-4-6)7-8-10(18-14(24)20-12(8)22)17-11-9(7)13(23)21-15(25)19-11/h1-4,7H,(H5,17,18,19,20,21,22,23,24,25)
InChIKeyKBBDFCBAXRBGBQ-UHFFFAOYSA-N
MW407.93 g/mol
LogP4.44
Rot. Bonds1

About 9-(4-chlorophenyl)-5,11,13-tris(sulfanylidene)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-dien-7-one

9-(4-chlorophenyl)-5,11,13-tris(sulfanylidene)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-dien-7-one (PubChem CID 139222783) has the molecular formula C15H10ClN5OS3 and a molecular weight of 407.93 g/mol. Its IUPAC name is 9-(4-chlorophenyl)-5,11,13-tris(sulfanylidene)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-dien-7-one.

Molecular Properties

Compound Name9-(4-chlorophenyl)-5,11,13-tris(sulfanylidene)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-dien-7-one
PubChem CID139222783
Molecular FormulaC15H10ClN5OS3
Molecular Weight407.93 g/mol
Exact Mass406.97
IUPAC Name9-(4-chlorophenyl)-5,11,13-tris(sulfanylidene)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-dien-7-one
SMILESO=c1[nH]c(=S)[nH]c2c1C(c1ccc(Cl)cc1)c1c([nH]c(=S)[nH]c1=S)N2
InChIInChI=1S/C15H10ClN5OS3/c16-6-3-1-5(2-4-6)7-8-10(18-14(24)20-12(8)22)17-11-9(7)13(23)21-15(25)19-11/h1-4,7H,(H5,17,18,19,20,21,22,23,24,25)
InChIKeyKBBDFCBAXRBGBQ-UHFFFAOYSA-N
XLogP4.44
TPSA92.26 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.93
LogP ≤ 54.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 9-(4-chlorophenyl)-5,11,13-tris(sulfanylidene)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-dien-7-one with MolForge

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Related Compounds

7-amino-5-(4-chlorophenyl)-2,4-dioxo-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carbonitrile
CID 6494204
(9E)-5-(4-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-2-sulfanylidene-1,5,6,7,8,10-hexahydropyrimido[4,5-b]quinolin-4-one
CID 44582922
5-(4-Chloro-phenyl)-2,8-dimercapto-5H-pyrano[2,3-d
CID 3003719
6-amino-5-[(6-amino-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)-(2,4-dichlorophenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
CID 2815449
5-(4-Chlorophenyl)-8,8-dimethyl-2-sulfanylidene-1H,2H,3H,4H,5H,6H,7H,8H,9H,10H-pyrimido[4,5-B]quinoline-4,6-dione
CID 2815050
5-(2-Chlorophenyl)-2-sulfanylidene-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 10590885
4-Amino-6-hydroxy-5-(4-chlorophenyl)-1,5,9,10-tetrahydropyrimidino[5',4'-6,5]pyridino[2,3-d]pyrimidine-2,8-dithione
CID 6320732
5-(4-Chlorobenzyl)-2-thiouracil
CID 4370922
2-Amino-5-(4-chlorophenyl)-5,6-dihydropyrido[2,3-d]pyrimidine-4,7(3H,8H)-dione
CID 135472167
5-((4-Chlorophenyl)methyl)-2,3-dihydro-6-methyl-2-thioxo-4(1H)-pyrimidinone
CID 2772134
5-(4-chlorophenyl)-8,8-dimethyl-2,4-bis(sulfanylidene)-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinolin-6-one
CID 139215949
7-amino-5-(4-chlorophenyl)-4-oxo-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carbonitrile
CID 139222780

Frequently Asked Questions

What is the IUPAC name of 9-(4-chlorophenyl)-5,11,13-tris(sulfanylidene)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-dien-7-one?
The IUPAC name of 9-(4-chlorophenyl)-5,11,13-tris(sulfanylidene)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-dien-7-one (CID 139222783) is 9-(4-chlorophenyl)-5,11,13-tris(sulfanylidene)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-dien-7-one.
What is the SMILES notation for 9-(4-chlorophenyl)-5,11,13-tris(sulfanylidene)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-dien-7-one?
The canonical SMILES for 9-(4-chlorophenyl)-5,11,13-tris(sulfanylidene)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-dien-7-one is O=c1[nH]c(=S)[nH]c2c1C(c1ccc(Cl)cc1)c1c([nH]c(=S)[nH]c1=S)N2.
What is the InChIKey of 9-(4-chlorophenyl)-5,11,13-tris(sulfanylidene)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-dien-7-one?
The InChIKey is KBBDFCBAXRBGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClN5OS3/c16-6-3-1-5(2-4-6)7-8-10(18-14(24)20-12(8)22)17-11-9(7)13(23)21-15(25)19-11/h1-4,7H,(H5,17,18,19,20,21,22,23,24,25).
What are the key properties of 9-(4-chlorophenyl)-5,11,13-tris(sulfanylidene)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-dien-7-one?
9-(4-chlorophenyl)-5,11,13-tris(sulfanylidene)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-dien-7-one has a molecular weight of 407.93 g/mol, XLogP of 4.44, 1 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-chlorophenyl)-5,11,13-tris(sulfanylidene)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-dien-7-one is sourced from PubChem (CID 139222783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).