2-[[(3R,8aR)-3-methyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-3-methyl-1-benzothiophene-5-carbonitrile

C18H19N3O3S2 — CID 137344103

IUPAC2-[[(3R,8aR)-3-methyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-3-methyl-1-benzothiophene-5-carbonitrile
SMILESCc1c(S(=O)(=O)N2C[C@H]3CCCN3C(=O)[C@H]2C)sc2ccc(C#N)cc12
InChIInChI=1S/C18H19N3O3S2/c1-11-15-8-13(9-19)5-6-16(15)25-18(11)26(23,24)21-10-14-4-3-7-20(14)17(22)12(21)2/h5-6,8,12,14H,3-4,7,10H2,1-2H3/t12-,14-/m1/s1
InChIKeyGUUKTGZQVZSQBP-TZMCWYRMSA-N
MW389.50 g/mol
LogP2.47
Rot. Bonds2

About 2-[[(3R,8aR)-3-methyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-3-methyl-1-benzothiophene-5-carbonitrile

2-[[(3R,8aR)-3-methyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-3-methyl-1-benzothiophene-5-carbonitrile (PubChem CID 137344103) has the molecular formula C18H19N3O3S2 and a molecular weight of 389.50 g/mol. Its IUPAC name is 2-[[(3R,8aR)-3-methyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-3-methyl-1-benzothiophene-5-carbonitrile.

Molecular Properties

Compound Name2-[[(3R,8aR)-3-methyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-3-methyl-1-benzothiophene-5-carbonitrile
PubChem CID137344103
Molecular FormulaC18H19N3O3S2
Molecular Weight389.50 g/mol
Exact Mass389.09
IUPAC Name2-[[(3R,8aR)-3-methyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-3-methyl-1-benzothiophene-5-carbonitrile
SMILESCc1c(S(=O)(=O)N2C[C@H]3CCCN3C(=O)[C@H]2C)sc2ccc(C#N)cc12
InChIInChI=1S/C18H19N3O3S2/c1-11-15-8-13(9-19)5-6-16(15)25-18(11)26(23,24)21-10-14-4-3-7-20(14)17(22)12(21)2/h5-6,8,12,14H,3-4,7,10H2,1-2H3/t12-,14-/m1/s1
InChIKeyGUUKTGZQVZSQBP-TZMCWYRMSA-N
XLogP2.47
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[[(3R,8aR)-3-methyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-3-methyl-1-benzothiophene-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,8aR)-3-methyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-3-methyl-1-benzothiophene-5-carbonitrile?
The IUPAC name of 2-[[(3R,8aR)-3-methyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-3-methyl-1-benzothiophene-5-carbonitrile (CID 137344103) is 2-[[(3R,8aR)-3-methyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-3-methyl-1-benzothiophene-5-carbonitrile.
What is the SMILES notation for 2-[[(3R,8aR)-3-methyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-3-methyl-1-benzothiophene-5-carbonitrile?
The canonical SMILES for 2-[[(3R,8aR)-3-methyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-3-methyl-1-benzothiophene-5-carbonitrile is Cc1c(S(=O)(=O)N2C[C@H]3CCCN3C(=O)[C@H]2C)sc2ccc(C#N)cc12.
What is the InChIKey of 2-[[(3R,8aR)-3-methyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-3-methyl-1-benzothiophene-5-carbonitrile?
The InChIKey is GUUKTGZQVZSQBP-TZMCWYRMSA-N. The full InChI is InChI=1S/C18H19N3O3S2/c1-11-15-8-13(9-19)5-6-16(15)25-18(11)26(23,24)21-10-14-4-3-7-20(14)17(22)12(21)2/h5-6,8,12,14H,3-4,7,10H2,1-2H3/t12-,14-/m1/s1.
What are the key properties of 2-[[(3R,8aR)-3-methyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-3-methyl-1-benzothiophene-5-carbonitrile?
2-[[(3R,8aR)-3-methyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-3-methyl-1-benzothiophene-5-carbonitrile has a molecular weight of 389.50 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R,8aR)-3-methyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-3-methyl-1-benzothiophene-5-carbonitrile is sourced from PubChem (CID 137344103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).