1-(5-chlorothiophen-2-yl)sulfonyl-4-pteridin-7-ylpiperazine-2-carboxylic acid

C15H13ClN6O4S2 — CID 91184306

IUPAC1-(5-chlorothiophen-2-yl)sulfonyl-4-pteridin-7-ylpiperazine-2-carboxylic acid
SMILESO=C(O)C1CN(c2cnc3cncnc3n2)CCN1S(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C15H13ClN6O4S2/c16-11-1-2-13(27-11)28(25,26)22-4-3-21(7-10(22)15(23)24)12-6-18-9-5-17-8-19-14(9)20-12/h1-2,5-6,8,10H,3-4,7H2,(H,23,24)
InChIKeyYACPNHWHYSVVOX-UHFFFAOYSA-N
MW440.89 g/mol
LogP1.10
Rot. Bonds4

About 1-(5-chlorothiophen-2-yl)sulfonyl-4-pteridin-7-ylpiperazine-2-carboxylic acid

1-(5-chlorothiophen-2-yl)sulfonyl-4-pteridin-7-ylpiperazine-2-carboxylic acid (PubChem CID 91184306) has the molecular formula C15H13ClN6O4S2 and a molecular weight of 440.89 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-4-pteridin-7-ylpiperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)sulfonyl-4-pteridin-7-ylpiperazine-2-carboxylic acid
PubChem CID91184306
Molecular FormulaC15H13ClN6O4S2
Molecular Weight440.89 g/mol
Exact Mass440.01
IUPAC Name1-(5-chlorothiophen-2-yl)sulfonyl-4-pteridin-7-ylpiperazine-2-carboxylic acid
SMILESO=C(O)C1CN(c2cnc3cncnc3n2)CCN1S(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C15H13ClN6O4S2/c16-11-1-2-13(27-11)28(25,26)22-4-3-21(7-10(22)15(23)24)12-6-18-9-5-17-8-19-14(9)20-12/h1-2,5-6,8,10H,3-4,7H2,(H,23,24)
InChIKeyYACPNHWHYSVVOX-UHFFFAOYSA-N
XLogP1.10
TPSA129.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.89
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-4-pteridin-7-ylpiperazine-2-carboxylic acid?
The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-4-pteridin-7-ylpiperazine-2-carboxylic acid (CID 91184306) is 1-(5-chlorothiophen-2-yl)sulfonyl-4-pteridin-7-ylpiperazine-2-carboxylic acid.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)sulfonyl-4-pteridin-7-ylpiperazine-2-carboxylic acid?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-4-pteridin-7-ylpiperazine-2-carboxylic acid is O=C(O)C1CN(c2cnc3cncnc3n2)CCN1S(=O)(=O)c1ccc(Cl)s1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)sulfonyl-4-pteridin-7-ylpiperazine-2-carboxylic acid?
The InChIKey is YACPNHWHYSVVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN6O4S2/c16-11-1-2-13(27-11)28(25,26)22-4-3-21(7-10(22)15(23)24)12-6-18-9-5-17-8-19-14(9)20-12/h1-2,5-6,8,10H,3-4,7H2,(H,23,24).
What are the key properties of 1-(5-chlorothiophen-2-yl)sulfonyl-4-pteridin-7-ylpiperazine-2-carboxylic acid?
1-(5-chlorothiophen-2-yl)sulfonyl-4-pteridin-7-ylpiperazine-2-carboxylic acid has a molecular weight of 440.89 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)sulfonyl-4-pteridin-7-ylpiperazine-2-carboxylic acid is sourced from PubChem (CID 91184306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).