3-[[1-(2-methoxyethyl)pyrazol-4-yl]methyl]-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-sulfonyl chloride

C13H13ClN4O5S2 — CID 164549975

IUPAC3-[[1-(2-methoxyethyl)pyrazol-4-yl]methyl]-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-sulfonyl chloride
SMILESCOCCn1cc(Cn2c(=O)[nH]c3sc(S(=O)(=O)Cl)cc3c2=O)cn1
InChIInChI=1S/C13H13ClN4O5S2/c1-23-3-2-17-6-8(5-15-17)7-18-12(19)9-4-10(25(14,21)22)24-11(9)16-13(18)20/h4-6H,2-3,7H2,1H3,(H,16,20)
InChIKeyKFACLBHQUNTBSZ-UHFFFAOYSA-N
MW404.86 g/mol
LogP0.57
Rot. Bonds6

About 3-[[1-(2-methoxyethyl)pyrazol-4-yl]methyl]-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-sulfonyl chloride

3-[[1-(2-methoxyethyl)pyrazol-4-yl]methyl]-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-sulfonyl chloride (PubChem CID 164549975) has the molecular formula C13H13ClN4O5S2 and a molecular weight of 404.86 g/mol. Its IUPAC name is 3-[[1-(2-methoxyethyl)pyrazol-4-yl]methyl]-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-sulfonyl chloride.

Molecular Properties

Compound Name3-[[1-(2-methoxyethyl)pyrazol-4-yl]methyl]-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-sulfonyl chloride
PubChem CID164549975
Molecular FormulaC13H13ClN4O5S2
Molecular Weight404.86 g/mol
Exact Mass404.00
IUPAC Name3-[[1-(2-methoxyethyl)pyrazol-4-yl]methyl]-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-sulfonyl chloride
SMILESCOCCn1cc(Cn2c(=O)[nH]c3sc(S(=O)(=O)Cl)cc3c2=O)cn1
InChIInChI=1S/C13H13ClN4O5S2/c1-23-3-2-17-6-8(5-15-17)7-18-12(19)9-4-10(25(14,21)22)24-11(9)16-13(18)20/h4-6H,2-3,7H2,1H3,(H,16,20)
InChIKeyKFACLBHQUNTBSZ-UHFFFAOYSA-N
XLogP0.57
TPSA116.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.86
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[[1-(2-methoxyethyl)pyrazol-4-yl]methyl]-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-sulfonyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-methoxyethyl)pyrazol-4-yl]methyl]-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-sulfonyl chloride?
The IUPAC name of 3-[[1-(2-methoxyethyl)pyrazol-4-yl]methyl]-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-sulfonyl chloride (CID 164549975) is 3-[[1-(2-methoxyethyl)pyrazol-4-yl]methyl]-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-sulfonyl chloride.
What is the SMILES notation for 3-[[1-(2-methoxyethyl)pyrazol-4-yl]methyl]-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-sulfonyl chloride?
The canonical SMILES for 3-[[1-(2-methoxyethyl)pyrazol-4-yl]methyl]-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-sulfonyl chloride is COCCn1cc(Cn2c(=O)[nH]c3sc(S(=O)(=O)Cl)cc3c2=O)cn1.
What is the InChIKey of 3-[[1-(2-methoxyethyl)pyrazol-4-yl]methyl]-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-sulfonyl chloride?
The InChIKey is KFACLBHQUNTBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O5S2/c1-23-3-2-17-6-8(5-15-17)7-18-12(19)9-4-10(25(14,21)22)24-11(9)16-13(18)20/h4-6H,2-3,7H2,1H3,(H,16,20).
What are the key properties of 3-[[1-(2-methoxyethyl)pyrazol-4-yl]methyl]-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-sulfonyl chloride?
3-[[1-(2-methoxyethyl)pyrazol-4-yl]methyl]-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-sulfonyl chloride has a molecular weight of 404.86 g/mol, XLogP of 0.57, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-methoxyethyl)pyrazol-4-yl]methyl]-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-sulfonyl chloride is sourced from PubChem (CID 164549975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).