2-[4-(5-chlorothiophen-2-yl)sulfonyl-3-[(4-propylphenyl)methylcarbamoyl]piperazin-1-yl]pyrido[3,4-b]pyrazine-8-carboxylic acid

C27H27ClN6O5S2 — CID 67411259

IUPAC2-[4-(5-chlorothiophen-2-yl)sulfonyl-3-[(4-propylphenyl)methylcarbamoyl]piperazin-1-yl]pyrido[3,4-b]pyrazine-8-carboxylic acid
SMILESCCCc1ccc(CNC(=O)C2CN(c3cnc4cncc(C(=O)O)c4n3)CCN2S(=O)(=O)c2ccc(Cl)s2)cc1
InChIInChI=1S/C27H27ClN6O5S2/c1-2-3-17-4-6-18(7-5-17)12-31-26(35)21-16-33(10-11-34(21)41(38,39)24-9-8-22(28)40-24)23-15-30-20-14-29-13-19(27(36)37)25(20)32-23/h4-9,13-15,21H,2-3,10-12,16H2,1H3,(H,31,35)(H,36,37)
InChIKeyNZTHCHLBOBOTOC-UHFFFAOYSA-N
MW615.14 g/mol
LogP3.59
Rot. Bonds9

About 2-[4-(5-chlorothiophen-2-yl)sulfonyl-3-[(4-propylphenyl)methylcarbamoyl]piperazin-1-yl]pyrido[3,4-b]pyrazine-8-carboxylic acid

2-[4-(5-chlorothiophen-2-yl)sulfonyl-3-[(4-propylphenyl)methylcarbamoyl]piperazin-1-yl]pyrido[3,4-b]pyrazine-8-carboxylic acid (PubChem CID 67411259) has the molecular formula C27H27ClN6O5S2 and a molecular weight of 615.14 g/mol. Its IUPAC name is 2-[4-(5-chlorothiophen-2-yl)sulfonyl-3-[(4-propylphenyl)methylcarbamoyl]piperazin-1-yl]pyrido[3,4-b]pyrazine-8-carboxylic acid.

Molecular Properties

Compound Name2-[4-(5-chlorothiophen-2-yl)sulfonyl-3-[(4-propylphenyl)methylcarbamoyl]piperazin-1-yl]pyrido[3,4-b]pyrazine-8-carboxylic acid
PubChem CID67411259
Molecular FormulaC27H27ClN6O5S2
Molecular Weight615.14 g/mol
Exact Mass614.12
IUPAC Name2-[4-(5-chlorothiophen-2-yl)sulfonyl-3-[(4-propylphenyl)methylcarbamoyl]piperazin-1-yl]pyrido[3,4-b]pyrazine-8-carboxylic acid
SMILESCCCc1ccc(CNC(=O)C2CN(c3cnc4cncc(C(=O)O)c4n3)CCN2S(=O)(=O)c2ccc(Cl)s2)cc1
InChIInChI=1S/C27H27ClN6O5S2/c1-2-3-17-4-6-18(7-5-17)12-31-26(35)21-16-33(10-11-34(21)41(38,39)24-9-8-22(28)40-24)23-15-30-20-14-29-13-19(27(36)37)25(20)32-23/h4-9,13-15,21H,2-3,10-12,16H2,1H3,(H,31,35)(H,36,37)
InChIKeyNZTHCHLBOBOTOC-UHFFFAOYSA-N
XLogP3.59
TPSA145.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.14
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-chlorothiophen-2-yl)sulfonyl-3-[(4-propylphenyl)methylcarbamoyl]piperazin-1-yl]pyrido[3,4-b]pyrazine-8-carboxylic acid?
The IUPAC name of 2-[4-(5-chlorothiophen-2-yl)sulfonyl-3-[(4-propylphenyl)methylcarbamoyl]piperazin-1-yl]pyrido[3,4-b]pyrazine-8-carboxylic acid (CID 67411259) is 2-[4-(5-chlorothiophen-2-yl)sulfonyl-3-[(4-propylphenyl)methylcarbamoyl]piperazin-1-yl]pyrido[3,4-b]pyrazine-8-carboxylic acid.
What is the SMILES notation for 2-[4-(5-chlorothiophen-2-yl)sulfonyl-3-[(4-propylphenyl)methylcarbamoyl]piperazin-1-yl]pyrido[3,4-b]pyrazine-8-carboxylic acid?
The canonical SMILES for 2-[4-(5-chlorothiophen-2-yl)sulfonyl-3-[(4-propylphenyl)methylcarbamoyl]piperazin-1-yl]pyrido[3,4-b]pyrazine-8-carboxylic acid is CCCc1ccc(CNC(=O)C2CN(c3cnc4cncc(C(=O)O)c4n3)CCN2S(=O)(=O)c2ccc(Cl)s2)cc1.
What is the InChIKey of 2-[4-(5-chlorothiophen-2-yl)sulfonyl-3-[(4-propylphenyl)methylcarbamoyl]piperazin-1-yl]pyrido[3,4-b]pyrazine-8-carboxylic acid?
The InChIKey is NZTHCHLBOBOTOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN6O5S2/c1-2-3-17-4-6-18(7-5-17)12-31-26(35)21-16-33(10-11-34(21)41(38,39)24-9-8-22(28)40-24)23-15-30-20-14-29-13-19(27(36)37)25(20)32-23/h4-9,13-15,21H,2-3,10-12,16H2,1H3,(H,31,35)(H,36,37).
What are the key properties of 2-[4-(5-chlorothiophen-2-yl)sulfonyl-3-[(4-propylphenyl)methylcarbamoyl]piperazin-1-yl]pyrido[3,4-b]pyrazine-8-carboxylic acid?
2-[4-(5-chlorothiophen-2-yl)sulfonyl-3-[(4-propylphenyl)methylcarbamoyl]piperazin-1-yl]pyrido[3,4-b]pyrazine-8-carboxylic acid has a molecular weight of 615.14 g/mol, XLogP of 3.59, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-chlorothiophen-2-yl)sulfonyl-3-[(4-propylphenyl)methylcarbamoyl]piperazin-1-yl]pyrido[3,4-b]pyrazine-8-carboxylic acid is sourced from PubChem (CID 67411259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).