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

C24H18ClN3O3S — CID 142776089

IUPAC7-chloro-6-phenyl-2-(5-pyridin-2-ylthiophene-2-carbonyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylic acid
SMILESO=C(O)c1c(Cl)c(-c2ccccc2)n2c1CN(C(=O)c1ccc(-c3ccccn3)s1)CC2
InChIInChI=1S/C24H18ClN3O3S/c25-21-20(24(30)31)17-14-27(12-13-28(17)22(21)15-6-2-1-3-7-15)23(29)19-10-9-18(32-19)16-8-4-5-11-26-16/h1-11H,12-14H2,(H,30,31)
InChIKeyOAKKDCDLNXZFSG-UHFFFAOYSA-N
MW463.95 g/mol
LogP5.29
Rot. Bonds4

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

7-chloro-6-phenyl-2-(5-pyridin-2-ylthiophene-2-carbonyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylic acid (PubChem CID 142776089) has the molecular formula C24H18ClN3O3S and a molecular weight of 463.95 g/mol. Its IUPAC name is 7-chloro-6-phenyl-2-(5-pyridin-2-ylthiophene-2-carbonyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylic acid.

Molecular Properties

Compound Name7-chloro-6-phenyl-2-(5-pyridin-2-ylthiophene-2-carbonyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylic acid
PubChem CID142776089
Molecular FormulaC24H18ClN3O3S
Molecular Weight463.95 g/mol
Exact Mass463.08
IUPAC Name7-chloro-6-phenyl-2-(5-pyridin-2-ylthiophene-2-carbonyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylic acid
SMILESO=C(O)c1c(Cl)c(-c2ccccc2)n2c1CN(C(=O)c1ccc(-c3ccccn3)s1)CC2
InChIInChI=1S/C24H18ClN3O3S/c25-21-20(24(30)31)17-14-27(12-13-28(17)22(21)15-6-2-1-3-7-15)23(29)19-10-9-18(32-19)16-8-4-5-11-26-16/h1-11H,12-14H2,(H,30,31)
InChIKeyOAKKDCDLNXZFSG-UHFFFAOYSA-N
XLogP5.29
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.95
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-phenyl-2-(5-pyridin-2-ylthiophene-2-carbonyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylic acid?
The IUPAC name of 7-chloro-6-phenyl-2-(5-pyridin-2-ylthiophene-2-carbonyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylic acid (CID 142776089) is 7-chloro-6-phenyl-2-(5-pyridin-2-ylthiophene-2-carbonyl)-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-ylthiophene-2-carbonyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylic acid?
The canonical SMILES for 7-chloro-6-phenyl-2-(5-pyridin-2-ylthiophene-2-carbonyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylic acid is O=C(O)c1c(Cl)c(-c2ccccc2)n2c1CN(C(=O)c1ccc(-c3ccccn3)s1)CC2.
What is the InChIKey of 7-chloro-6-phenyl-2-(5-pyridin-2-ylthiophene-2-carbonyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylic acid?
The InChIKey is OAKKDCDLNXZFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN3O3S/c25-21-20(24(30)31)17-14-27(12-13-28(17)22(21)15-6-2-1-3-7-15)23(29)19-10-9-18(32-19)16-8-4-5-11-26-16/h1-11H,12-14H2,(H,30,31).
What are the key properties of 7-chloro-6-phenyl-2-(5-pyridin-2-ylthiophene-2-carbonyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylic acid?
7-chloro-6-phenyl-2-(5-pyridin-2-ylthiophene-2-carbonyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylic acid has a molecular weight of 463.95 g/mol, XLogP of 5.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-phenyl-2-(5-pyridin-2-ylthiophene-2-carbonyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylic acid is sourced from PubChem (CID 142776089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).