[6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 1-benzofuran-2-carboxylate

C20H14N2O5S — CID 7218018

IUPAC[6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 1-benzofuran-2-carboxylate
SMILESCc1ccnc(SCc2cc(=O)c(OC(=O)c3cc4ccccc4o3)co2)n1
InChIInChI=1S/C20H14N2O5S/c1-12-6-7-21-20(22-12)28-11-14-9-15(23)18(10-25-14)27-19(24)17-8-13-4-2-3-5-16(13)26-17/h2-10H,11H2,1H3
InChIKeyKBQGJZMWVDPNNN-UHFFFAOYSA-N
MW394.41 g/mol
LogP4.00
Rot. Bonds5

About [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 1-benzofuran-2-carboxylate

[6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 1-benzofuran-2-carboxylate (PubChem CID 7218018) has the molecular formula C20H14N2O5S and a molecular weight of 394.41 g/mol. Its IUPAC name is [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 1-benzofuran-2-carboxylate
PubChem CID7218018
Molecular FormulaC20H14N2O5S
Molecular Weight394.41 g/mol
Exact Mass394.06
IUPAC Name[6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 1-benzofuran-2-carboxylate
SMILESCc1ccnc(SCc2cc(=O)c(OC(=O)c3cc4ccccc4o3)co2)n1
InChIInChI=1S/C20H14N2O5S/c1-12-6-7-21-20(22-12)28-11-14-9-15(23)18(10-25-14)27-19(24)17-8-13-4-2-3-5-16(13)26-17/h2-10H,11H2,1H3
InChIKeyKBQGJZMWVDPNNN-UHFFFAOYSA-N
XLogP4.00
TPSA95.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 54.00
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] 1-benzofuran-2-carboxylate?
The IUPAC name of [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 1-benzofuran-2-carboxylate (CID 7218018) is [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 1-benzofuran-2-carboxylate.
What is the SMILES notation for [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 1-benzofuran-2-carboxylate?
The canonical SMILES for [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 1-benzofuran-2-carboxylate is Cc1ccnc(SCc2cc(=O)c(OC(=O)c3cc4ccccc4o3)co2)n1.
What is the InChIKey of [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 1-benzofuran-2-carboxylate?
The InChIKey is KBQGJZMWVDPNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O5S/c1-12-6-7-21-20(22-12)28-11-14-9-15(23)18(10-25-14)27-19(24)17-8-13-4-2-3-5-16(13)26-17/h2-10H,11H2,1H3.
What are the key properties of [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 1-benzofuran-2-carboxylate?
[6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 1-benzofuran-2-carboxylate has a molecular weight of 394.41 g/mol, XLogP of 4.00, 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] 1-benzofuran-2-carboxylate is sourced from PubChem (CID 7218018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).