2,4-dichlorothieno[3,2-d]pyrimidine;phosphoryl trichloride;1H-thieno[3,2-d]pyrimidine-2,4-dione

C12H6Cl5N4O3PS2 — CID 162242288

IUPAC2,4-dichlorothieno[3,2-d]pyrimidine;phosphoryl trichloride;1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESClc1nc(Cl)c2sccc2n1.O=P(Cl)(Cl)Cl.O=c1[nH]c(=O)c2sccc2[nH]1
InChIInChI=1S/C6H2Cl2N2S.C6H4N2O2S.Cl3OP/c7-5-4-3(1-2-11-4)9-6(8)10-5;9-5-4-3(1-2-11-4)7-6(10)8-5;1-5(2,3)4/h1-2H;1-2H,(H2,7,8,9,10);
InChIKeyZWWABBOZTHSURN-UHFFFAOYSA-N
MW526.58 g/mol
LogP6.09
Rot. Bonds

About 2,4-dichlorothieno[3,2-d]pyrimidine;phosphoryl trichloride;1H-thieno[3,2-d]pyrimidine-2,4-dione

2,4-dichlorothieno[3,2-d]pyrimidine;phosphoryl trichloride;1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 162242288) has the molecular formula C12H6Cl5N4O3PS2 and a molecular weight of 526.58 g/mol. Its IUPAC name is 2,4-dichlorothieno[3,2-d]pyrimidine;phosphoryl trichloride;1H-thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name2,4-dichlorothieno[3,2-d]pyrimidine;phosphoryl trichloride;1H-thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID162242288
Molecular FormulaC12H6Cl5N4O3PS2
Molecular Weight526.58 g/mol
Exact Mass523.81
IUPAC Name2,4-dichlorothieno[3,2-d]pyrimidine;phosphoryl trichloride;1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESClc1nc(Cl)c2sccc2n1.O=P(Cl)(Cl)Cl.O=c1[nH]c(=O)c2sccc2[nH]1
InChIInChI=1S/C6H2Cl2N2S.C6H4N2O2S.Cl3OP/c7-5-4-3(1-2-11-4)9-6(8)10-5;9-5-4-3(1-2-11-4)7-6(10)8-5;1-5(2,3)4/h1-2H;1-2H,(H2,7,8,9,10);
InChIKeyZWWABBOZTHSURN-UHFFFAOYSA-N
XLogP6.09
TPSA108.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.58
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2,4-dichloro-6-methylthieno[3,2-d]pyrimidine;6-methyl-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 161314722
4-sulfanylidene-1H-thieno[3,2-d]pyrimidin-2-one
CID 119093676
2-tert-butyl-3H-thieno[3,2-d]pyrimidin-4-one
CID 137049005
2-[(2-chlorophenyl)methylsulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135836575
potassium;methanethiolate;2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one;3H-thieno[3,2-d]pyrimidin-4-one
CID 173196823
2-(3-chloro-4-fluorophenyl)-3H-thieno[3,2-d]pyrimidin-4-one
CID 136633214
4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)piperazin-2-one
CID 171704646
4-chloro-2-thiophen-3-ylthieno[3,2-d]pyrimidine
CID 130535740
7-chloro-5H-thieno[2,3-d]pyridazin-4-one
CID 131850485
4-chloro-2-cyclopropylthieno[3,2-d]pyrimidine
CID 15055729
2-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135992616
2-[6-(3-bromo-5-chlorophenyl)hexyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 160547415

Frequently Asked Questions

What is the IUPAC name of 2,4-dichlorothieno[3,2-d]pyrimidine;phosphoryl trichloride;1H-thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 2,4-dichlorothieno[3,2-d]pyrimidine;phosphoryl trichloride;1H-thieno[3,2-d]pyrimidine-2,4-dione (CID 162242288) is 2,4-dichlorothieno[3,2-d]pyrimidine;phosphoryl trichloride;1H-thieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 2,4-dichlorothieno[3,2-d]pyrimidine;phosphoryl trichloride;1H-thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 2,4-dichlorothieno[3,2-d]pyrimidine;phosphoryl trichloride;1H-thieno[3,2-d]pyrimidine-2,4-dione is Clc1nc(Cl)c2sccc2n1.O=P(Cl)(Cl)Cl.O=c1[nH]c(=O)c2sccc2[nH]1.
What is the InChIKey of 2,4-dichlorothieno[3,2-d]pyrimidine;phosphoryl trichloride;1H-thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is ZWWABBOZTHSURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2Cl2N2S.C6H4N2O2S.Cl3OP/c7-5-4-3(1-2-11-4)9-6(8)10-5;9-5-4-3(1-2-11-4)7-6(10)8-5;1-5(2,3)4/h1-2H;1-2H,(H2,7,8,9,10);.
What are the key properties of 2,4-dichlorothieno[3,2-d]pyrimidine;phosphoryl trichloride;1H-thieno[3,2-d]pyrimidine-2,4-dione?
2,4-dichlorothieno[3,2-d]pyrimidine;phosphoryl trichloride;1H-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 526.58 g/mol, XLogP of 6.09, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichlorothieno[3,2-d]pyrimidine;phosphoryl trichloride;1H-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 162242288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).