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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Related Compounds

2-[4-(5-chlorothiophen-2-yl)sulfonyl-3-[(4-propylphenyl)methylcarbamoyl]piperazin-1-yl]pyrido[3,4-b]pyrazine-8-carboxylic acid
CID 67411259
2-[(3R)-4-(5-chlorothiophen-2-yl)sulfonyl-3-[(4-propylphenyl)methylcarbamoyl]piperazin-1-yl]pyrido[3,4-b]pyrazine-8-carboxylic acid
CID 67411256
(4-phenylphenyl)methylazanide;(2R)-4-pteridin-7-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid
CID 158829119
(2R)-N-[(4-chlorophenyl)methyl]-4-pteridin-7-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 67408649
(2R)-N-(1-adamantylmethyl)-4-pteridin-7-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 67409116
(2R)-N-[(4-phenylphenyl)methyl]-4-pteridin-7-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 67408441
(2R)-1-(4-bromophenyl)sulfonyl-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-pteridin-7-ylpiperazine-2-carboxamide
CID 67408820
(2S)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxylate
CID 7063076
(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-4-oxopyrrolidine-2-carboxylic acid
CID 94322789
[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-2-yl]-pyrrolidin-1-ylmethanone
CID 16801813
[1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]-[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 16874813
4-(5-chlorothiophen-2-yl)sulfonyl-N-(4-ethoxyphenyl)-3-(4-phenylpiperazine-1-carbonyl)piperazine-1-carboxamide
CID 134085076

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).