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

C15H10ClN5O2S2 — CID 171393846

IUPAC9-(4-chlorophenyl)-5,13-bis(sulfanylidene)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione
SMILESO=c1[nH]c(=S)[nH]c2c1C(c1ccc(Cl)cc1)c1c([nH]c(=S)[nH]c1=O)N2
InChIInChI=1S/C15H10ClN5O2S2/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)
InChIKeySJZHIRCVDGDLSP-UHFFFAOYSA-N
MW391.87 g/mol
LogP3.07
Rot. Bonds1

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

9-(4-chlorophenyl)-5,13-bis(sulfanylidene)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione (PubChem CID 171393846) has the molecular formula C15H10ClN5O2S2 and a molecular weight of 391.87 g/mol. Its IUPAC name is 9-(4-chlorophenyl)-5,13-bis(sulfanylidene)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione.

Molecular Properties

Compound Name9-(4-chlorophenyl)-5,13-bis(sulfanylidene)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione
PubChem CID171393846
Molecular FormulaC15H10ClN5O2S2
Molecular Weight391.87 g/mol
Exact Mass391.00
IUPAC Name9-(4-chlorophenyl)-5,13-bis(sulfanylidene)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione
SMILESO=c1[nH]c(=S)[nH]c2c1C(c1ccc(Cl)cc1)c1c([nH]c(=S)[nH]c1=O)N2
InChIInChI=1S/C15H10ClN5O2S2/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)
InChIKeySJZHIRCVDGDLSP-UHFFFAOYSA-N
XLogP3.07
TPSA109.33 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.87
LogP ≤ 53.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 6494204
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CID 44582922
5-(4-Chloro-phenyl)-2,8-dimercapto-5H-pyrano[2,3-d
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CID 126441
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)-(2,4-dioxo-1H-pyrimidin-5-yl)methyl]-1H-pyrimidine-2,4-dione
CID 69571479
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-(4-chlorophenyl)-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6(1H,3H,7H)-trione
CID 2921737
5-(2-Chlorophenyl)-2-sulfanylidene-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 10590885
5-(2-Chlorophenyl)-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-2,4,7-trione
CID 10613553
2,4-diamino-5-[(4-chlorophenyl)-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)methyl]-1H-pyrimidin-6-one
CID 135399709
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

Frequently Asked Questions

What is the IUPAC name of 9-(4-chlorophenyl)-5,13-bis(sulfanylidene)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione?
The IUPAC name of 9-(4-chlorophenyl)-5,13-bis(sulfanylidene)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione (CID 171393846) is 9-(4-chlorophenyl)-5,13-bis(sulfanylidene)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione.
What is the SMILES notation for 9-(4-chlorophenyl)-5,13-bis(sulfanylidene)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione?
The canonical SMILES for 9-(4-chlorophenyl)-5,13-bis(sulfanylidene)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione is O=c1[nH]c(=S)[nH]c2c1C(c1ccc(Cl)cc1)c1c([nH]c(=S)[nH]c1=O)N2.
What is the InChIKey of 9-(4-chlorophenyl)-5,13-bis(sulfanylidene)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione?
The InChIKey is SJZHIRCVDGDLSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClN5O2S2/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)-5,13-bis(sulfanylidene)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione?
9-(4-chlorophenyl)-5,13-bis(sulfanylidene)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione has a molecular weight of 391.87 g/mol, XLogP of 3.07, 1 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-chlorophenyl)-5,13-bis(sulfanylidene)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione is sourced from PubChem (CID 171393846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).