[6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] thiophene-2-carboxylate

C16H12N2O4S2 — CID 7218014

IUPAC[6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] thiophene-2-carboxylate
SMILESCc1ccnc(SCc2cc(=O)c(OC(=O)c3cccs3)co2)n1
InChIInChI=1S/C16H12N2O4S2/c1-10-4-5-17-16(18-10)24-9-11-7-12(19)13(8-21-11)22-15(20)14-3-2-6-23-14/h2-8H,9H2,1H3
InChIKeyISCDYSDUHMCGBB-UHFFFAOYSA-N
MW360.42 g/mol
LogP3.31
Rot. Bonds5

About [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] thiophene-2-carboxylate

[6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] thiophene-2-carboxylate (PubChem CID 7218014) has the molecular formula C16H12N2O4S2 and a molecular weight of 360.42 g/mol. Its IUPAC name is [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] thiophene-2-carboxylate
PubChem CID7218014
Molecular FormulaC16H12N2O4S2
Molecular Weight360.42 g/mol
Exact Mass360.02
IUPAC Name[6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] thiophene-2-carboxylate
SMILESCc1ccnc(SCc2cc(=O)c(OC(=O)c3cccs3)co2)n1
InChIInChI=1S/C16H12N2O4S2/c1-10-4-5-17-16(18-10)24-9-11-7-12(19)13(8-21-11)22-15(20)14-3-2-6-23-14/h2-8H,9H2,1H3
InChIKeyISCDYSDUHMCGBB-UHFFFAOYSA-N
XLogP3.31
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] thiophene-2-carboxylate?
The IUPAC name of [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] thiophene-2-carboxylate (CID 7218014) is [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] thiophene-2-carboxylate.
What is the SMILES notation for [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] thiophene-2-carboxylate?
The canonical SMILES for [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] thiophene-2-carboxylate is Cc1ccnc(SCc2cc(=O)c(OC(=O)c3cccs3)co2)n1.
What is the InChIKey of [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] thiophene-2-carboxylate?
The InChIKey is ISCDYSDUHMCGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O4S2/c1-10-4-5-17-16(18-10)24-9-11-7-12(19)13(8-21-11)22-15(20)14-3-2-6-23-14/h2-8H,9H2,1H3.
What are the key properties of [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] thiophene-2-carboxylate?
[6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] thiophene-2-carboxylate has a molecular weight of 360.42 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] thiophene-2-carboxylate is sourced from PubChem (CID 7218014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).