3-(4-chloro-2-iodophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

C12H6ClIN2OS2 — CID 107637625

IUPAC3-(4-chloro-2-iodophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1c2ccsc2[nH]c(=S)n1-c1ccc(Cl)cc1I
InChIInChI=1S/C12H6ClIN2OS2/c13-6-1-2-9(8(14)5-6)16-11(17)7-3-4-19-10(7)15-12(16)18/h1-5H,(H,15,18)
InChIKeyLUCONPRFZQXLMN-UHFFFAOYSA-N
MW420.68 g/mol
LogP4.37
Rot. Bonds1

About 3-(4-chloro-2-iodophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

3-(4-chloro-2-iodophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 107637625) has the molecular formula C12H6ClIN2OS2 and a molecular weight of 420.68 g/mol. Its IUPAC name is 3-(4-chloro-2-iodophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(4-chloro-2-iodophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
PubChem CID107637625
Molecular FormulaC12H6ClIN2OS2
Molecular Weight420.68 g/mol
Exact Mass419.87
IUPAC Name3-(4-chloro-2-iodophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1c2ccsc2[nH]c(=S)n1-c1ccc(Cl)cc1I
InChIInChI=1S/C12H6ClIN2OS2/c13-6-1-2-9(8(14)5-6)16-11(17)7-3-4-19-10(7)15-12(16)18/h1-5H,(H,15,18)
InChIKeyLUCONPRFZQXLMN-UHFFFAOYSA-N
XLogP4.37
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.68
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-iodophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-(4-chloro-2-iodophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (CID 107637625) is 3-(4-chloro-2-iodophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-(4-chloro-2-iodophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-(4-chloro-2-iodophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is O=c1c2ccsc2[nH]c(=S)n1-c1ccc(Cl)cc1I.
What is the InChIKey of 3-(4-chloro-2-iodophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is LUCONPRFZQXLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClIN2OS2/c13-6-1-2-9(8(14)5-6)16-11(17)7-3-4-19-10(7)15-12(16)18/h1-5H,(H,15,18).
What are the key properties of 3-(4-chloro-2-iodophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
3-(4-chloro-2-iodophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 420.68 g/mol, XLogP of 4.37, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-iodophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 107637625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).