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

C21H24N4O3S2 — CID 157387967

IUPACS-[(3S,6S,7aR)-6-cyano-2,3,6-trimethyl-1,4-dioxo-3-prop-1-en-2-ylsulfanyl-5-pyrimidin-5-yl-5,7-dihydro-4aH-cyclopenta[c]pyridin-7a-yl] ethanethioate
SMILESC=C(C)S[C@@]1(C)C(=O)C2C(c3cncnc3)[C@@](C)(C#N)C[C@]2(SC(C)=O)C(=O)N1C
InChIInChI=1S/C21H24N4O3S2/c1-12(2)29-20(5)17(27)16-15(14-7-23-11-24-8-14)19(4,10-22)9-21(16,30-13(3)26)18(28)25(20)6/h7-8,11,15-16H,1,9H2,2-6H3/t15?,16?,19-,20+,21-/m1/s1
InChIKeyFOOKZTJMVMLJEC-JQSICRHQSA-N
MW444.58 g/mol
LogP3.15
Rot. Bonds4

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

S-[(3S,6S,7aR)-6-cyano-2,3,6-trimethyl-1,4-dioxo-3-prop-1-en-2-ylsulfanyl-5-pyrimidin-5-yl-5,7-dihydro-4aH-cyclopenta[c]pyridin-7a-yl] ethanethioate (PubChem CID 157387967) has the molecular formula C21H24N4O3S2 and a molecular weight of 444.58 g/mol. Its IUPAC name is S-[(3S,6S,7aR)-6-cyano-2,3,6-trimethyl-1,4-dioxo-3-prop-1-en-2-ylsulfanyl-5-pyrimidin-5-yl-5,7-dihydro-4aH-cyclopenta[c]pyridin-7a-yl] ethanethioate.

Molecular Properties

Compound NameS-[(3S,6S,7aR)-6-cyano-2,3,6-trimethyl-1,4-dioxo-3-prop-1-en-2-ylsulfanyl-5-pyrimidin-5-yl-5,7-dihydro-4aH-cyclopenta[c]pyridin-7a-yl] ethanethioate
PubChem CID157387967
Molecular FormulaC21H24N4O3S2
Molecular Weight444.58 g/mol
Exact Mass444.13
IUPAC NameS-[(3S,6S,7aR)-6-cyano-2,3,6-trimethyl-1,4-dioxo-3-prop-1-en-2-ylsulfanyl-5-pyrimidin-5-yl-5,7-dihydro-4aH-cyclopenta[c]pyridin-7a-yl] ethanethioate
SMILESC=C(C)S[C@@]1(C)C(=O)C2C(c3cncnc3)[C@@](C)(C#N)C[C@]2(SC(C)=O)C(=O)N1C
InChIInChI=1S/C21H24N4O3S2/c1-12(2)29-20(5)17(27)16-15(14-7-23-11-24-8-14)19(4,10-22)9-21(16,30-13(3)26)18(28)25(20)6/h7-8,11,15-16H,1,9H2,2-6H3/t15?,16?,19-,20+,21-/m1/s1
InChIKeyFOOKZTJMVMLJEC-JQSICRHQSA-N
XLogP3.15
TPSA104.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze S-[(3S,6S,7aR)-6-cyano-2,3,6-trimethyl-1,4-dioxo-3-prop-1-en-2-ylsulfanyl-5-pyrimidin-5-yl-5,7-dihydro-4aH-cyclopenta[c]pyridin-7a-yl] ethanethioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of S-[(3S,6S,7aR)-6-cyano-2,3,6-trimethyl-1,4-dioxo-3-prop-1-en-2-ylsulfanyl-5-pyrimidin-5-yl-5,7-dihydro-4aH-cyclopenta[c]pyridin-7a-yl] ethanethioate?
The IUPAC name of S-[(3S,6S,7aR)-6-cyano-2,3,6-trimethyl-1,4-dioxo-3-prop-1-en-2-ylsulfanyl-5-pyrimidin-5-yl-5,7-dihydro-4aH-cyclopenta[c]pyridin-7a-yl] ethanethioate (CID 157387967) is S-[(3S,6S,7aR)-6-cyano-2,3,6-trimethyl-1,4-dioxo-3-prop-1-en-2-ylsulfanyl-5-pyrimidin-5-yl-5,7-dihydro-4aH-cyclopenta[c]pyridin-7a-yl] ethanethioate.
What is the SMILES notation for S-[(3S,6S,7aR)-6-cyano-2,3,6-trimethyl-1,4-dioxo-3-prop-1-en-2-ylsulfanyl-5-pyrimidin-5-yl-5,7-dihydro-4aH-cyclopenta[c]pyridin-7a-yl] ethanethioate?
The canonical SMILES for S-[(3S,6S,7aR)-6-cyano-2,3,6-trimethyl-1,4-dioxo-3-prop-1-en-2-ylsulfanyl-5-pyrimidin-5-yl-5,7-dihydro-4aH-cyclopenta[c]pyridin-7a-yl] ethanethioate is C=C(C)S[C@@]1(C)C(=O)C2C(c3cncnc3)[C@@](C)(C#N)C[C@]2(SC(C)=O)C(=O)N1C.
What is the InChIKey of S-[(3S,6S,7aR)-6-cyano-2,3,6-trimethyl-1,4-dioxo-3-prop-1-en-2-ylsulfanyl-5-pyrimidin-5-yl-5,7-dihydro-4aH-cyclopenta[c]pyridin-7a-yl] ethanethioate?
The InChIKey is FOOKZTJMVMLJEC-JQSICRHQSA-N. The full InChI is InChI=1S/C21H24N4O3S2/c1-12(2)29-20(5)17(27)16-15(14-7-23-11-24-8-14)19(4,10-22)9-21(16,30-13(3)26)18(28)25(20)6/h7-8,11,15-16H,1,9H2,2-6H3/t15?,16?,19-,20+,21-/m1/s1.
What are the key properties of S-[(3S,6S,7aR)-6-cyano-2,3,6-trimethyl-1,4-dioxo-3-prop-1-en-2-ylsulfanyl-5-pyrimidin-5-yl-5,7-dihydro-4aH-cyclopenta[c]pyridin-7a-yl] ethanethioate?
S-[(3S,6S,7aR)-6-cyano-2,3,6-trimethyl-1,4-dioxo-3-prop-1-en-2-ylsulfanyl-5-pyrimidin-5-yl-5,7-dihydro-4aH-cyclopenta[c]pyridin-7a-yl] ethanethioate has a molecular weight of 444.58 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(3S,6S,7aR)-6-cyano-2,3,6-trimethyl-1,4-dioxo-3-prop-1-en-2-ylsulfanyl-5-pyrimidin-5-yl-5,7-dihydro-4aH-cyclopenta[c]pyridin-7a-yl] ethanethioate is sourced from PubChem (CID 157387967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).