(3R,7S)-6-(1,3-benzodioxol-5-yl)-3,7-dimethyl-1,4-dioxo-2-prop-2-enyl-3,8a-bis(sulfanyl)-6,8-dihydropyrrolo[1,2-a]pyrazine-7-carbonitrile

C20H21N3O4S2 — CID 147789384

IUPAC(3R,7S)-6-(1,3-benzodioxol-5-yl)-3,7-dimethyl-1,4-dioxo-2-prop-2-enyl-3,8a-bis(sulfanyl)-6,8-dihydropyrrolo[1,2-a]pyrazine-7-carbonitrile
SMILESC=CCN1C(=O)C2(S)C[C@](C)(C#N)C(c3ccc4c(c3)OCO4)N2C(=O)[C@@]1(C)S
InChIInChI=1S/C20H21N3O4S2/c1-4-7-22-17(25)20(29)9-18(2,10-21)15(23(20)16(24)19(22,3)28)12-5-6-13-14(8-12)27-11-26-13/h4-6,8,15,28-29H,1,7,9,11H2,2-3H3/t15?,18-,19-,20?/m1/s1
InChIKeyHJICTYUUTFXZDV-QJTDPOQLSA-N
MW431.54 g/mol
LogP2.52
Rot. Bonds3

About (3R,7S)-6-(1,3-benzodioxol-5-yl)-3,7-dimethyl-1,4-dioxo-2-prop-2-enyl-3,8a-bis(sulfanyl)-6,8-dihydropyrrolo[1,2-a]pyrazine-7-carbonitrile

(3R,7S)-6-(1,3-benzodioxol-5-yl)-3,7-dimethyl-1,4-dioxo-2-prop-2-enyl-3,8a-bis(sulfanyl)-6,8-dihydropyrrolo[1,2-a]pyrazine-7-carbonitrile (PubChem CID 147789384) has the molecular formula C20H21N3O4S2 and a molecular weight of 431.54 g/mol. Its IUPAC name is (3R,7S)-6-(1,3-benzodioxol-5-yl)-3,7-dimethyl-1,4-dioxo-2-prop-2-enyl-3,8a-bis(sulfanyl)-6,8-dihydropyrrolo[1,2-a]pyrazine-7-carbonitrile.

Molecular Properties

Compound Name(3R,7S)-6-(1,3-benzodioxol-5-yl)-3,7-dimethyl-1,4-dioxo-2-prop-2-enyl-3,8a-bis(sulfanyl)-6,8-dihydropyrrolo[1,2-a]pyrazine-7-carbonitrile
PubChem CID147789384
Molecular FormulaC20H21N3O4S2
Molecular Weight431.54 g/mol
Exact Mass431.10
IUPAC Name(3R,7S)-6-(1,3-benzodioxol-5-yl)-3,7-dimethyl-1,4-dioxo-2-prop-2-enyl-3,8a-bis(sulfanyl)-6,8-dihydropyrrolo[1,2-a]pyrazine-7-carbonitrile
SMILESC=CCN1C(=O)C2(S)C[C@](C)(C#N)C(c3ccc4c(c3)OCO4)N2C(=O)[C@@]1(C)S
InChIInChI=1S/C20H21N3O4S2/c1-4-7-22-17(25)20(29)9-18(2,10-21)15(23(20)16(24)19(22,3)28)12-5-6-13-14(8-12)27-11-26-13/h4-6,8,15,28-29H,1,7,9,11H2,2-3H3/t15?,18-,19-,20?/m1/s1
InChIKeyHJICTYUUTFXZDV-QJTDPOQLSA-N
XLogP2.52
TPSA82.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,7S)-6-(1,3-benzodioxol-5-yl)-3,7-dimethyl-1,4-dioxo-2-prop-2-enyl-3,8a-bis(sulfanyl)-6,8-dihydropyrrolo[1,2-a]pyrazine-7-carbonitrile?
The IUPAC name of (3R,7S)-6-(1,3-benzodioxol-5-yl)-3,7-dimethyl-1,4-dioxo-2-prop-2-enyl-3,8a-bis(sulfanyl)-6,8-dihydropyrrolo[1,2-a]pyrazine-7-carbonitrile (CID 147789384) is (3R,7S)-6-(1,3-benzodioxol-5-yl)-3,7-dimethyl-1,4-dioxo-2-prop-2-enyl-3,8a-bis(sulfanyl)-6,8-dihydropyrrolo[1,2-a]pyrazine-7-carbonitrile.
What is the SMILES notation for (3R,7S)-6-(1,3-benzodioxol-5-yl)-3,7-dimethyl-1,4-dioxo-2-prop-2-enyl-3,8a-bis(sulfanyl)-6,8-dihydropyrrolo[1,2-a]pyrazine-7-carbonitrile?
The canonical SMILES for (3R,7S)-6-(1,3-benzodioxol-5-yl)-3,7-dimethyl-1,4-dioxo-2-prop-2-enyl-3,8a-bis(sulfanyl)-6,8-dihydropyrrolo[1,2-a]pyrazine-7-carbonitrile is C=CCN1C(=O)C2(S)C[C@](C)(C#N)C(c3ccc4c(c3)OCO4)N2C(=O)[C@@]1(C)S.
What is the InChIKey of (3R,7S)-6-(1,3-benzodioxol-5-yl)-3,7-dimethyl-1,4-dioxo-2-prop-2-enyl-3,8a-bis(sulfanyl)-6,8-dihydropyrrolo[1,2-a]pyrazine-7-carbonitrile?
The InChIKey is HJICTYUUTFXZDV-QJTDPOQLSA-N. The full InChI is InChI=1S/C20H21N3O4S2/c1-4-7-22-17(25)20(29)9-18(2,10-21)15(23(20)16(24)19(22,3)28)12-5-6-13-14(8-12)27-11-26-13/h4-6,8,15,28-29H,1,7,9,11H2,2-3H3/t15?,18-,19-,20?/m1/s1.
What are the key properties of (3R,7S)-6-(1,3-benzodioxol-5-yl)-3,7-dimethyl-1,4-dioxo-2-prop-2-enyl-3,8a-bis(sulfanyl)-6,8-dihydropyrrolo[1,2-a]pyrazine-7-carbonitrile?
(3R,7S)-6-(1,3-benzodioxol-5-yl)-3,7-dimethyl-1,4-dioxo-2-prop-2-enyl-3,8a-bis(sulfanyl)-6,8-dihydropyrrolo[1,2-a]pyrazine-7-carbonitrile has a molecular weight of 431.54 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7S)-6-(1,3-benzodioxol-5-yl)-3,7-dimethyl-1,4-dioxo-2-prop-2-enyl-3,8a-bis(sulfanyl)-6,8-dihydropyrrolo[1,2-a]pyrazine-7-carbonitrile is sourced from PubChem (CID 147789384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).