[6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-pyrrolidin-1-ylsulfonylbenzoate

C22H21N3O6S2 — CID 12005825

IUPAC[6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESCc1ccnc(SCc2cc(=O)c(OC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)co2)n1
InChIInChI=1S/C22H21N3O6S2/c1-15-8-9-23-22(24-15)32-14-17-12-19(26)20(13-30-17)31-21(27)16-4-6-18(7-5-16)33(28,29)25-10-2-3-11-25/h4-9,12-13H,2-3,10-11,14H2,1H3
InChIKeyDIOKBNUIXMQYGK-UHFFFAOYSA-N
MW487.56 g/mol
LogP3.03
Rot. Bonds7

About [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-pyrrolidin-1-ylsulfonylbenzoate

[6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 12005825) has the molecular formula C22H21N3O6S2 and a molecular weight of 487.56 g/mol. Its IUPAC name is [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID12005825
Molecular FormulaC22H21N3O6S2
Molecular Weight487.56 g/mol
Exact Mass487.09
IUPAC Name[6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESCc1ccnc(SCc2cc(=O)c(OC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)co2)n1
InChIInChI=1S/C22H21N3O6S2/c1-15-8-9-23-22(24-15)32-14-17-12-19(26)20(13-30-17)31-21(27)16-4-6-18(7-5-16)33(28,29)25-10-2-3-11-25/h4-9,12-13H,2-3,10-11,14H2,1H3
InChIKeyDIOKBNUIXMQYGK-UHFFFAOYSA-N
XLogP3.03
TPSA119.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-pyrrolidin-1-ylsulfonylbenzoate (CID 12005825) is [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-pyrrolidin-1-ylsulfonylbenzoate is Cc1ccnc(SCc2cc(=O)c(OC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)co2)n1.
What is the InChIKey of [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is DIOKBNUIXMQYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O6S2/c1-15-8-9-23-22(24-15)32-14-17-12-19(26)20(13-30-17)31-21(27)16-4-6-18(7-5-16)33(28,29)25-10-2-3-11-25/h4-9,12-13H,2-3,10-11,14H2,1H3.
What are the key properties of [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-pyrrolidin-1-ylsulfonylbenzoate?
[6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 487.56 g/mol, XLogP of 3.03, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 12005825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).