7-chloro-6-phenyl-2-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylic acid

C23H18ClN3O4S2 — CID 142776084

IUPAC7-chloro-6-phenyl-2-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylic acid
SMILESO=C(O)c1c(Cl)c(-c2ccccc2)n2c1CN(S(=O)(=O)c1ccc(-c3ccccn3)s1)CC2
InChIInChI=1S/C23H18ClN3O4S2/c24-21-20(23(28)29)17-14-26(12-13-27(17)22(21)15-6-2-1-3-7-15)33(30,31)19-10-9-18(32-19)16-8-4-5-11-25-16/h1-11H,12-14H2,(H,28,29)
InChIKeyFKTIAATWMBRAGC-UHFFFAOYSA-N
MW500.00 g/mol
LogP4.83
Rot. Bonds5

About 7-chloro-6-phenyl-2-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylic acid

7-chloro-6-phenyl-2-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylic acid (PubChem CID 142776084) has the molecular formula C23H18ClN3O4S2 and a molecular weight of 500.00 g/mol. Its IUPAC name is 7-chloro-6-phenyl-2-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylic acid.

Molecular Properties

Compound Name7-chloro-6-phenyl-2-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylic acid
PubChem CID142776084
Molecular FormulaC23H18ClN3O4S2
Molecular Weight500.00 g/mol
Exact Mass499.04
IUPAC Name7-chloro-6-phenyl-2-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylic acid
SMILESO=C(O)c1c(Cl)c(-c2ccccc2)n2c1CN(S(=O)(=O)c1ccc(-c3ccccn3)s1)CC2
InChIInChI=1S/C23H18ClN3O4S2/c24-21-20(23(28)29)17-14-26(12-13-27(17)22(21)15-6-2-1-3-7-15)33(30,31)19-10-9-18(32-19)16-8-4-5-11-25-16/h1-11H,12-14H2,(H,28,29)
InChIKeyFKTIAATWMBRAGC-UHFFFAOYSA-N
XLogP4.83
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.00
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-phenyl-2-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylic acid?
The IUPAC name of 7-chloro-6-phenyl-2-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylic acid (CID 142776084) is 7-chloro-6-phenyl-2-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylic acid.
What is the SMILES notation for 7-chloro-6-phenyl-2-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylic acid?
The canonical SMILES for 7-chloro-6-phenyl-2-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylic acid is O=C(O)c1c(Cl)c(-c2ccccc2)n2c1CN(S(=O)(=O)c1ccc(-c3ccccn3)s1)CC2.
What is the InChIKey of 7-chloro-6-phenyl-2-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylic acid?
The InChIKey is FKTIAATWMBRAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O4S2/c24-21-20(23(28)29)17-14-26(12-13-27(17)22(21)15-6-2-1-3-7-15)33(30,31)19-10-9-18(32-19)16-8-4-5-11-25-16/h1-11H,12-14H2,(H,28,29).
What are the key properties of 7-chloro-6-phenyl-2-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylic acid?
7-chloro-6-phenyl-2-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylic acid has a molecular weight of 500.00 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-phenyl-2-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylic acid is sourced from PubChem (CID 142776084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).