(3S,6S,7S,8aR)-6-(3,4-dichlorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,8a-bis(sulfanyl)-6,8-dihydropyrrolo[1,2-a]pyrazine-7-carbonitrile

C17H17Cl2N3O2S2 — CID 118440184

IUPAC(3S,6S,7S,8aR)-6-(3,4-dichlorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,8a-bis(sulfanyl)-6,8-dihydropyrrolo[1,2-a]pyrazine-7-carbonitrile
SMILESCN1C(=O)[C@]2(S)C[C@](C)(C#N)[C@H](c3ccc(Cl)c(Cl)c3)N2C(=O)[C@]1(C)S
InChIInChI=1S/C17H17Cl2N3O2S2/c1-15(8-20)7-17(26)14(24)21(3)16(2,25)13(23)22(17)12(15)9-4-5-10(18)11(19)6-9/h4-6,12,25-26H,7H2,1-3H3/t12-,15+,16-,17+/m0/s1
InChIKeyWVIYUTKQMFTCJZ-NKKGCODLSA-N
MW430.38 g/mol
LogP3.54
Rot. Bonds1

About (3S,6S,7S,8aR)-6-(3,4-dichlorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,8a-bis(sulfanyl)-6,8-dihydropyrrolo[1,2-a]pyrazine-7-carbonitrile

(3S,6S,7S,8aR)-6-(3,4-dichlorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,8a-bis(sulfanyl)-6,8-dihydropyrrolo[1,2-a]pyrazine-7-carbonitrile (PubChem CID 118440184) has the molecular formula C17H17Cl2N3O2S2 and a molecular weight of 430.38 g/mol. Its IUPAC name is (3S,6S,7S,8aR)-6-(3,4-dichlorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,8a-bis(sulfanyl)-6,8-dihydropyrrolo[1,2-a]pyrazine-7-carbonitrile.

Molecular Properties

Compound Name(3S,6S,7S,8aR)-6-(3,4-dichlorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,8a-bis(sulfanyl)-6,8-dihydropyrrolo[1,2-a]pyrazine-7-carbonitrile
PubChem CID118440184
Molecular FormulaC17H17Cl2N3O2S2
Molecular Weight430.38 g/mol
Exact Mass429.01
IUPAC Name(3S,6S,7S,8aR)-6-(3,4-dichlorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,8a-bis(sulfanyl)-6,8-dihydropyrrolo[1,2-a]pyrazine-7-carbonitrile
SMILESCN1C(=O)[C@]2(S)C[C@](C)(C#N)[C@H](c3ccc(Cl)c(Cl)c3)N2C(=O)[C@]1(C)S
InChIInChI=1S/C17H17Cl2N3O2S2/c1-15(8-20)7-17(26)14(24)21(3)16(2,25)13(23)22(17)12(15)9-4-5-10(18)11(19)6-9/h4-6,12,25-26H,7H2,1-3H3/t12-,15+,16-,17+/m0/s1
InChIKeyWVIYUTKQMFTCJZ-NKKGCODLSA-N
XLogP3.54
TPSA64.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.38
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (3S,6S,7S,8aR)-6-(3,4-dichlorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,8a-bis(sulfanyl)-6,8-dihydropyrrolo[1,2-a]pyrazine-7-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,7S,8aR)-6-(3,4-dichlorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,8a-bis(sulfanyl)-6,8-dihydropyrrolo[1,2-a]pyrazine-7-carbonitrile?
The IUPAC name of (3S,6S,7S,8aR)-6-(3,4-dichlorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,8a-bis(sulfanyl)-6,8-dihydropyrrolo[1,2-a]pyrazine-7-carbonitrile (CID 118440184) is (3S,6S,7S,8aR)-6-(3,4-dichlorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,8a-bis(sulfanyl)-6,8-dihydropyrrolo[1,2-a]pyrazine-7-carbonitrile.
What is the SMILES notation for (3S,6S,7S,8aR)-6-(3,4-dichlorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,8a-bis(sulfanyl)-6,8-dihydropyrrolo[1,2-a]pyrazine-7-carbonitrile?
The canonical SMILES for (3S,6S,7S,8aR)-6-(3,4-dichlorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,8a-bis(sulfanyl)-6,8-dihydropyrrolo[1,2-a]pyrazine-7-carbonitrile is CN1C(=O)[C@]2(S)C[C@](C)(C#N)[C@H](c3ccc(Cl)c(Cl)c3)N2C(=O)[C@]1(C)S.
What is the InChIKey of (3S,6S,7S,8aR)-6-(3,4-dichlorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,8a-bis(sulfanyl)-6,8-dihydropyrrolo[1,2-a]pyrazine-7-carbonitrile?
The InChIKey is WVIYUTKQMFTCJZ-NKKGCODLSA-N. The full InChI is InChI=1S/C17H17Cl2N3O2S2/c1-15(8-20)7-17(26)14(24)21(3)16(2,25)13(23)22(17)12(15)9-4-5-10(18)11(19)6-9/h4-6,12,25-26H,7H2,1-3H3/t12-,15+,16-,17+/m0/s1.
What are the key properties of (3S,6S,7S,8aR)-6-(3,4-dichlorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,8a-bis(sulfanyl)-6,8-dihydropyrrolo[1,2-a]pyrazine-7-carbonitrile?
(3S,6S,7S,8aR)-6-(3,4-dichlorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,8a-bis(sulfanyl)-6,8-dihydropyrrolo[1,2-a]pyrazine-7-carbonitrile has a molecular weight of 430.38 g/mol, XLogP of 3.54, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,7S,8aR)-6-(3,4-dichlorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,8a-bis(sulfanyl)-6,8-dihydropyrrolo[1,2-a]pyrazine-7-carbonitrile is sourced from PubChem (CID 118440184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).