6-[(2,6-dichlorophenyl)methylsulfanyl]-2,4-dioxo-1H-thieno[3,2-d]pyrimidine-7-carbonitrile

C14H7Cl2N3O2S2 — CID 6501925

IUPAC6-[(2,6-dichlorophenyl)methylsulfanyl]-2,4-dioxo-1H-thieno[3,2-d]pyrimidine-7-carbonitrile
SMILESN#Cc1c(SCc2c(Cl)cccc2Cl)sc2c(=O)[nH]c(=O)[nH]c12
InChIInChI=1S/C14H7Cl2N3O2S2/c15-8-2-1-3-9(16)7(8)5-22-13-6(4-17)10-11(23-13)12(20)19-14(21)18-10/h1-3H,5H2,(H2,18,19,20,21)
InChIKeyQAYHVCPHDYBFAA-UHFFFAOYSA-N
MW384.27 g/mol
LogP3.75
Rot. Bonds3

About 6-[(2,6-dichlorophenyl)methylsulfanyl]-2,4-dioxo-1H-thieno[3,2-d]pyrimidine-7-carbonitrile

6-[(2,6-dichlorophenyl)methylsulfanyl]-2,4-dioxo-1H-thieno[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 6501925) has the molecular formula C14H7Cl2N3O2S2 and a molecular weight of 384.27 g/mol. Its IUPAC name is 6-[(2,6-dichlorophenyl)methylsulfanyl]-2,4-dioxo-1H-thieno[3,2-d]pyrimidine-7-carbonitrile.

Molecular Properties

Compound Name6-[(2,6-dichlorophenyl)methylsulfanyl]-2,4-dioxo-1H-thieno[3,2-d]pyrimidine-7-carbonitrile
PubChem CID6501925
Molecular FormulaC14H7Cl2N3O2S2
Molecular Weight384.27 g/mol
Exact Mass382.94
IUPAC Name6-[(2,6-dichlorophenyl)methylsulfanyl]-2,4-dioxo-1H-thieno[3,2-d]pyrimidine-7-carbonitrile
SMILESN#Cc1c(SCc2c(Cl)cccc2Cl)sc2c(=O)[nH]c(=O)[nH]c12
InChIInChI=1S/C14H7Cl2N3O2S2/c15-8-2-1-3-9(16)7(8)5-22-13-6(4-17)10-11(23-13)12(20)19-14(21)18-10/h1-3H,5H2,(H2,18,19,20,21)
InChIKeyQAYHVCPHDYBFAA-UHFFFAOYSA-N
XLogP3.75
TPSA89.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.27
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(2,6-dichlorophenyl)methylsulfanyl]-2,4-dioxo-1H-thieno[3,2-d]pyrimidine-7-carbonitrile?
The IUPAC name of 6-[(2,6-dichlorophenyl)methylsulfanyl]-2,4-dioxo-1H-thieno[3,2-d]pyrimidine-7-carbonitrile (CID 6501925) is 6-[(2,6-dichlorophenyl)methylsulfanyl]-2,4-dioxo-1H-thieno[3,2-d]pyrimidine-7-carbonitrile.
What is the SMILES notation for 6-[(2,6-dichlorophenyl)methylsulfanyl]-2,4-dioxo-1H-thieno[3,2-d]pyrimidine-7-carbonitrile?
The canonical SMILES for 6-[(2,6-dichlorophenyl)methylsulfanyl]-2,4-dioxo-1H-thieno[3,2-d]pyrimidine-7-carbonitrile is N#Cc1c(SCc2c(Cl)cccc2Cl)sc2c(=O)[nH]c(=O)[nH]c12.
What is the InChIKey of 6-[(2,6-dichlorophenyl)methylsulfanyl]-2,4-dioxo-1H-thieno[3,2-d]pyrimidine-7-carbonitrile?
The InChIKey is QAYHVCPHDYBFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7Cl2N3O2S2/c15-8-2-1-3-9(16)7(8)5-22-13-6(4-17)10-11(23-13)12(20)19-14(21)18-10/h1-3H,5H2,(H2,18,19,20,21).
What are the key properties of 6-[(2,6-dichlorophenyl)methylsulfanyl]-2,4-dioxo-1H-thieno[3,2-d]pyrimidine-7-carbonitrile?
6-[(2,6-dichlorophenyl)methylsulfanyl]-2,4-dioxo-1H-thieno[3,2-d]pyrimidine-7-carbonitrile has a molecular weight of 384.27 g/mol, XLogP of 3.75, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,6-dichlorophenyl)methylsulfanyl]-2,4-dioxo-1H-thieno[3,2-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 6501925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).