methyl [(3S,7S)-7-cyano-8a-methoxycarbonylsulfanyl-6-(6-methoxy-3-pyridinyl)-2,3,7-trimethyl-1,4-dioxo-6,8-dihydropyrrolo[1,2-a]pyrazin-3-yl]sulfanylformate

C21H24N4O7S2 — CID 139311215

IUPACmethyl [(3S,7S)-7-cyano-8a-methoxycarbonylsulfanyl-6-(6-methoxy-3-pyridinyl)-2,3,7-trimethyl-1,4-dioxo-6,8-dihydropyrrolo[1,2-a]pyrazin-3-yl]sulfanylformate
SMILESCOC(=O)SC12C[C@](C)(C#N)C(c3ccc(OC)nc3)N1C(=O)[C@](C)(SC(=O)OC)N(C)C2=O
InChIInChI=1S/C21H24N4O7S2/c1-19(11-22)10-21(34-18(29)32-6)16(27)24(3)20(2,33-17(28)31-5)15(26)25(21)14(19)12-7-8-13(30-4)23-9-12/h7-9,14H,10H2,1-6H3/t14?,19-,20+,21?/m1/s1
InChIKeyQHQXQXNQWFYTHL-OQPAJQRQSA-N
MW508.58 g/mol
LogP2.78
Rot. Bonds4

About methyl [(3S,7S)-7-cyano-8a-methoxycarbonylsulfanyl-6-(6-methoxy-3-pyridinyl)-2,3,7-trimethyl-1,4-dioxo-6,8-dihydropyrrolo[1,2-a]pyrazin-3-yl]sulfanylformate

methyl [(3S,7S)-7-cyano-8a-methoxycarbonylsulfanyl-6-(6-methoxy-3-pyridinyl)-2,3,7-trimethyl-1,4-dioxo-6,8-dihydropyrrolo[1,2-a]pyrazin-3-yl]sulfanylformate (PubChem CID 139311215) has the molecular formula C21H24N4O7S2 and a molecular weight of 508.58 g/mol. Its IUPAC name is methyl [(3S,7S)-7-cyano-8a-methoxycarbonylsulfanyl-6-(6-methoxy-3-pyridinyl)-2,3,7-trimethyl-1,4-dioxo-6,8-dihydropyrrolo[1,2-a]pyrazin-3-yl]sulfanylformate.

Molecular Properties

Compound Namemethyl [(3S,7S)-7-cyano-8a-methoxycarbonylsulfanyl-6-(6-methoxy-3-pyridinyl)-2,3,7-trimethyl-1,4-dioxo-6,8-dihydropyrrolo[1,2-a]pyrazin-3-yl]sulfanylformate
PubChem CID139311215
Molecular FormulaC21H24N4O7S2
Molecular Weight508.58 g/mol
Exact Mass508.11
IUPAC Namemethyl [(3S,7S)-7-cyano-8a-methoxycarbonylsulfanyl-6-(6-methoxy-3-pyridinyl)-2,3,7-trimethyl-1,4-dioxo-6,8-dihydropyrrolo[1,2-a]pyrazin-3-yl]sulfanylformate
SMILESCOC(=O)SC12C[C@](C)(C#N)C(c3ccc(OC)nc3)N1C(=O)[C@](C)(SC(=O)OC)N(C)C2=O
InChIInChI=1S/C21H24N4O7S2/c1-19(11-22)10-21(34-18(29)32-6)16(27)24(3)20(2,33-17(28)31-5)15(26)25(21)14(19)12-7-8-13(30-4)23-9-12/h7-9,14H,10H2,1-6H3/t14?,19-,20+,21?/m1/s1
InChIKeyQHQXQXNQWFYTHL-OQPAJQRQSA-N
XLogP2.78
TPSA139.13 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.58
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl [(3S,7S)-7-cyano-8a-methoxycarbonylsulfanyl-6-(6-methoxy-3-pyridinyl)-2,3,7-trimethyl-1,4-dioxo-6,8-dihydropyrrolo[1,2-a]pyrazin-3-yl]sulfanylformate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl [(3S,7S)-7-cyano-8a-methoxycarbonylsulfanyl-6-(6-methoxy-3-pyridinyl)-2,3,7-trimethyl-1,4-dioxo-6,8-dihydropyrrolo[1,2-a]pyrazin-3-yl]sulfanylformate?
The IUPAC name of methyl [(3S,7S)-7-cyano-8a-methoxycarbonylsulfanyl-6-(6-methoxy-3-pyridinyl)-2,3,7-trimethyl-1,4-dioxo-6,8-dihydropyrrolo[1,2-a]pyrazin-3-yl]sulfanylformate (CID 139311215) is methyl [(3S,7S)-7-cyano-8a-methoxycarbonylsulfanyl-6-(6-methoxy-3-pyridinyl)-2,3,7-trimethyl-1,4-dioxo-6,8-dihydropyrrolo[1,2-a]pyrazin-3-yl]sulfanylformate.
What is the SMILES notation for methyl [(3S,7S)-7-cyano-8a-methoxycarbonylsulfanyl-6-(6-methoxy-3-pyridinyl)-2,3,7-trimethyl-1,4-dioxo-6,8-dihydropyrrolo[1,2-a]pyrazin-3-yl]sulfanylformate?
The canonical SMILES for methyl [(3S,7S)-7-cyano-8a-methoxycarbonylsulfanyl-6-(6-methoxy-3-pyridinyl)-2,3,7-trimethyl-1,4-dioxo-6,8-dihydropyrrolo[1,2-a]pyrazin-3-yl]sulfanylformate is COC(=O)SC12C[C@](C)(C#N)C(c3ccc(OC)nc3)N1C(=O)[C@](C)(SC(=O)OC)N(C)C2=O.
What is the InChIKey of methyl [(3S,7S)-7-cyano-8a-methoxycarbonylsulfanyl-6-(6-methoxy-3-pyridinyl)-2,3,7-trimethyl-1,4-dioxo-6,8-dihydropyrrolo[1,2-a]pyrazin-3-yl]sulfanylformate?
The InChIKey is QHQXQXNQWFYTHL-OQPAJQRQSA-N. The full InChI is InChI=1S/C21H24N4O7S2/c1-19(11-22)10-21(34-18(29)32-6)16(27)24(3)20(2,33-17(28)31-5)15(26)25(21)14(19)12-7-8-13(30-4)23-9-12/h7-9,14H,10H2,1-6H3/t14?,19-,20+,21?/m1/s1.
What are the key properties of methyl [(3S,7S)-7-cyano-8a-methoxycarbonylsulfanyl-6-(6-methoxy-3-pyridinyl)-2,3,7-trimethyl-1,4-dioxo-6,8-dihydropyrrolo[1,2-a]pyrazin-3-yl]sulfanylformate?
methyl [(3S,7S)-7-cyano-8a-methoxycarbonylsulfanyl-6-(6-methoxy-3-pyridinyl)-2,3,7-trimethyl-1,4-dioxo-6,8-dihydropyrrolo[1,2-a]pyrazin-3-yl]sulfanylformate has a molecular weight of 508.58 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [(3S,7S)-7-cyano-8a-methoxycarbonylsulfanyl-6-(6-methoxy-3-pyridinyl)-2,3,7-trimethyl-1,4-dioxo-6,8-dihydropyrrolo[1,2-a]pyrazin-3-yl]sulfanylformate is sourced from PubChem (CID 139311215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).