3-[2-(4-chlorophenyl)sulfanylethyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid

C16H13ClN2O4S2 — CID 90958025

IUPAC3-[2-(4-chlorophenyl)sulfanylethyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCn1c(=O)n(CCSc2ccc(Cl)cc2)c(=O)c2cc(C(=O)O)sc21
InChIInChI=1S/C16H13ClN2O4S2/c1-18-14-11(8-12(25-14)15(21)22)13(20)19(16(18)23)6-7-24-10-4-2-9(17)3-5-10/h2-5,8H,6-7H2,1H3,(H,21,22)
InChIKeyJASQGVDIIBNFSJ-UHFFFAOYSA-N
MW396.88 g/mol
LogP2.91
Rot. Bonds5

About 3-[2-(4-chlorophenyl)sulfanylethyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid

3-[2-(4-chlorophenyl)sulfanylethyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 90958025) has the molecular formula C16H13ClN2O4S2 and a molecular weight of 396.88 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)sulfanylethyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)sulfanylethyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID90958025
Molecular FormulaC16H13ClN2O4S2
Molecular Weight396.88 g/mol
Exact Mass396.00
IUPAC Name3-[2-(4-chlorophenyl)sulfanylethyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCn1c(=O)n(CCSc2ccc(Cl)cc2)c(=O)c2cc(C(=O)O)sc21
InChIInChI=1S/C16H13ClN2O4S2/c1-18-14-11(8-12(25-14)15(21)22)13(20)19(16(18)23)6-7-24-10-4-2-9(17)3-5-10/h2-5,8H,6-7H2,1H3,(H,21,22)
InChIKeyJASQGVDIIBNFSJ-UHFFFAOYSA-N
XLogP2.91
TPSA81.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenyl)sulfanylethyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 3-[2-(4-chlorophenyl)sulfanylethyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid (CID 90958025) is 3-[2-(4-chlorophenyl)sulfanylethyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 3-[2-(4-chlorophenyl)sulfanylethyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 3-[2-(4-chlorophenyl)sulfanylethyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid is Cn1c(=O)n(CCSc2ccc(Cl)cc2)c(=O)c2cc(C(=O)O)sc21.
What is the InChIKey of 3-[2-(4-chlorophenyl)sulfanylethyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is JASQGVDIIBNFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O4S2/c1-18-14-11(8-12(25-14)15(21)22)13(20)19(16(18)23)6-7-24-10-4-2-9(17)3-5-10/h2-5,8H,6-7H2,1H3,(H,21,22).
What are the key properties of 3-[2-(4-chlorophenyl)sulfanylethyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid?
3-[2-(4-chlorophenyl)sulfanylethyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 396.88 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenyl)sulfanylethyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 90958025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).