S-[(3S,6S,7aR)-7a-acetylsulfanyl-6-cyano-2,3,6-trimethyl-1,4-dioxo-5-pyrimidin-5-yl-5,7-dihydro-4aH-cyclopenta[c]pyridin-3-yl] ethanethioate

C20H22N4O4S2 — CID 163801432

IUPACS-[(3S,6S,7aR)-7a-acetylsulfanyl-6-cyano-2,3,6-trimethyl-1,4-dioxo-5-pyrimidin-5-yl-5,7-dihydro-4aH-cyclopenta[c]pyridin-3-yl] ethanethioate
SMILESCC(=O)S[C@]12C[C@](C)(C#N)C(c3cncnc3)C1C(=O)[C@](C)(SC(C)=O)N(C)C2=O
InChIInChI=1S/C20H22N4O4S2/c1-11(25)29-19(4)16(27)15-14(13-6-22-10-23-7-13)18(3,9-21)8-20(15,30-12(2)26)17(28)24(19)5/h6-7,10,14-15H,8H2,1-5H3/t14?,15?,18-,19+,20-/m1/s1
InChIKeyNFHUWPBDYFDWOD-BURCVLKOSA-N
MW446.55 g/mol
LogP2.17
Rot. Bonds3

About S-[(3S,6S,7aR)-7a-acetylsulfanyl-6-cyano-2,3,6-trimethyl-1,4-dioxo-5-pyrimidin-5-yl-5,7-dihydro-4aH-cyclopenta[c]pyridin-3-yl] ethanethioate

S-[(3S,6S,7aR)-7a-acetylsulfanyl-6-cyano-2,3,6-trimethyl-1,4-dioxo-5-pyrimidin-5-yl-5,7-dihydro-4aH-cyclopenta[c]pyridin-3-yl] ethanethioate (PubChem CID 163801432) has the molecular formula C20H22N4O4S2 and a molecular weight of 446.55 g/mol. Its IUPAC name is S-[(3S,6S,7aR)-7a-acetylsulfanyl-6-cyano-2,3,6-trimethyl-1,4-dioxo-5-pyrimidin-5-yl-5,7-dihydro-4aH-cyclopenta[c]pyridin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[(3S,6S,7aR)-7a-acetylsulfanyl-6-cyano-2,3,6-trimethyl-1,4-dioxo-5-pyrimidin-5-yl-5,7-dihydro-4aH-cyclopenta[c]pyridin-3-yl] ethanethioate
PubChem CID163801432
Molecular FormulaC20H22N4O4S2
Molecular Weight446.55 g/mol
Exact Mass446.11
IUPAC NameS-[(3S,6S,7aR)-7a-acetylsulfanyl-6-cyano-2,3,6-trimethyl-1,4-dioxo-5-pyrimidin-5-yl-5,7-dihydro-4aH-cyclopenta[c]pyridin-3-yl] ethanethioate
SMILESCC(=O)S[C@]12C[C@](C)(C#N)C(c3cncnc3)C1C(=O)[C@](C)(SC(C)=O)N(C)C2=O
InChIInChI=1S/C20H22N4O4S2/c1-11(25)29-19(4)16(27)15-14(13-6-22-10-23-7-13)18(3,9-21)8-20(15,30-12(2)26)17(28)24(19)5/h6-7,10,14-15H,8H2,1-5H3/t14?,15?,18-,19+,20-/m1/s1
InChIKeyNFHUWPBDYFDWOD-BURCVLKOSA-N
XLogP2.17
TPSA121.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[(3S,6S,7aR)-7a-acetylsulfanyl-6-cyano-2,3,6-trimethyl-1,4-dioxo-5-pyrimidin-5-yl-5,7-dihydro-4aH-cyclopenta[c]pyridin-3-yl] ethanethioate?
The IUPAC name of S-[(3S,6S,7aR)-7a-acetylsulfanyl-6-cyano-2,3,6-trimethyl-1,4-dioxo-5-pyrimidin-5-yl-5,7-dihydro-4aH-cyclopenta[c]pyridin-3-yl] ethanethioate (CID 163801432) is S-[(3S,6S,7aR)-7a-acetylsulfanyl-6-cyano-2,3,6-trimethyl-1,4-dioxo-5-pyrimidin-5-yl-5,7-dihydro-4aH-cyclopenta[c]pyridin-3-yl] ethanethioate.
What is the SMILES notation for S-[(3S,6S,7aR)-7a-acetylsulfanyl-6-cyano-2,3,6-trimethyl-1,4-dioxo-5-pyrimidin-5-yl-5,7-dihydro-4aH-cyclopenta[c]pyridin-3-yl] ethanethioate?
The canonical SMILES for S-[(3S,6S,7aR)-7a-acetylsulfanyl-6-cyano-2,3,6-trimethyl-1,4-dioxo-5-pyrimidin-5-yl-5,7-dihydro-4aH-cyclopenta[c]pyridin-3-yl] ethanethioate is CC(=O)S[C@]12C[C@](C)(C#N)C(c3cncnc3)C1C(=O)[C@](C)(SC(C)=O)N(C)C2=O.
What is the InChIKey of S-[(3S,6S,7aR)-7a-acetylsulfanyl-6-cyano-2,3,6-trimethyl-1,4-dioxo-5-pyrimidin-5-yl-5,7-dihydro-4aH-cyclopenta[c]pyridin-3-yl] ethanethioate?
The InChIKey is NFHUWPBDYFDWOD-BURCVLKOSA-N. The full InChI is InChI=1S/C20H22N4O4S2/c1-11(25)29-19(4)16(27)15-14(13-6-22-10-23-7-13)18(3,9-21)8-20(15,30-12(2)26)17(28)24(19)5/h6-7,10,14-15H,8H2,1-5H3/t14?,15?,18-,19+,20-/m1/s1.
What are the key properties of S-[(3S,6S,7aR)-7a-acetylsulfanyl-6-cyano-2,3,6-trimethyl-1,4-dioxo-5-pyrimidin-5-yl-5,7-dihydro-4aH-cyclopenta[c]pyridin-3-yl] ethanethioate?
S-[(3S,6S,7aR)-7a-acetylsulfanyl-6-cyano-2,3,6-trimethyl-1,4-dioxo-5-pyrimidin-5-yl-5,7-dihydro-4aH-cyclopenta[c]pyridin-3-yl] ethanethioate has a molecular weight of 446.55 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(3S,6S,7aR)-7a-acetylsulfanyl-6-cyano-2,3,6-trimethyl-1,4-dioxo-5-pyrimidin-5-yl-5,7-dihydro-4aH-cyclopenta[c]pyridin-3-yl] ethanethioate is sourced from PubChem (CID 163801432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).