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

C21H16ClN3O5S2 — CID 142776071

IUPAC7-chloro-2-[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonyl-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylic acid
SMILESO=C(O)c1c(Cl)c(-c2ccccc2)n2c1CN(S(=O)(=O)c1ccc(-c3ccon3)s1)CC2
InChIInChI=1S/C21H16ClN3O5S2/c22-19-18(21(26)27)15-12-24(9-10-25(15)20(19)13-4-2-1-3-5-13)32(28,29)17-7-6-16(31-17)14-8-11-30-23-14/h1-8,11H,9-10,12H2,(H,26,27)
InChIKeyWGQPINUPIWGUEQ-UHFFFAOYSA-N
MW489.96 g/mol
LogP4.43
Rot. Bonds5

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

7-chloro-2-[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonyl-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylic acid (PubChem CID 142776071) has the molecular formula C21H16ClN3O5S2 and a molecular weight of 489.96 g/mol. Its IUPAC name is 7-chloro-2-[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonyl-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylic acid.

Molecular Properties

Compound Name7-chloro-2-[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonyl-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylic acid
PubChem CID142776071
Molecular FormulaC21H16ClN3O5S2
Molecular Weight489.96 g/mol
Exact Mass489.02
IUPAC Name7-chloro-2-[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonyl-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylic acid
SMILESO=C(O)c1c(Cl)c(-c2ccccc2)n2c1CN(S(=O)(=O)c1ccc(-c3ccon3)s1)CC2
InChIInChI=1S/C21H16ClN3O5S2/c22-19-18(21(26)27)15-12-24(9-10-25(15)20(19)13-4-2-1-3-5-13)32(28,29)17-7-6-16(31-17)14-8-11-30-23-14/h1-8,11H,9-10,12H2,(H,26,27)
InChIKeyWGQPINUPIWGUEQ-UHFFFAOYSA-N
XLogP4.43
TPSA105.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.96
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonyl-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylic acid?
The IUPAC name of 7-chloro-2-[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonyl-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylic acid (CID 142776071) is 7-chloro-2-[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonyl-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylic acid.
What is the SMILES notation for 7-chloro-2-[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonyl-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylic acid?
The canonical SMILES for 7-chloro-2-[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonyl-6-phenyl-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(-c3ccon3)s1)CC2.
What is the InChIKey of 7-chloro-2-[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonyl-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylic acid?
The InChIKey is WGQPINUPIWGUEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O5S2/c22-19-18(21(26)27)15-12-24(9-10-25(15)20(19)13-4-2-1-3-5-13)32(28,29)17-7-6-16(31-17)14-8-11-30-23-14/h1-8,11H,9-10,12H2,(H,26,27).
What are the key properties of 7-chloro-2-[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonyl-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylic acid?
7-chloro-2-[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonyl-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylic acid has a molecular weight of 489.96 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonyl-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylic acid is sourced from PubChem (CID 142776071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).