N-[[5-[2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]furan-2-yl]methyl]acetamide

C20H21N3O5S — CID 2567018

IUPACN-[[5-[2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]furan-2-yl]methyl]acetamide
SMILESCOCCn1c(SCC(=O)c2ccc(CNC(C)=O)o2)nc2ccccc2c1=O
InChIInChI=1S/C20H21N3O5S/c1-13(24)21-11-14-7-8-18(28-14)17(25)12-29-20-22-16-6-4-3-5-15(16)19(26)23(20)9-10-27-2/h3-8H,9-12H2,1-2H3,(H,21,24)
InChIKeyXKWXRHXCBMAOCQ-UHFFFAOYSA-N
MW415.47 g/mol
LogP2.25
Rot. Bonds9

About N-[[5-[2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]furan-2-yl]methyl]acetamide

N-[[5-[2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]furan-2-yl]methyl]acetamide (PubChem CID 2567018) has the molecular formula C20H21N3O5S and a molecular weight of 415.47 g/mol. Its IUPAC name is N-[[5-[2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]furan-2-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[5-[2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]furan-2-yl]methyl]acetamide
PubChem CID2567018
Molecular FormulaC20H21N3O5S
Molecular Weight415.47 g/mol
Exact Mass415.12
IUPAC NameN-[[5-[2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]furan-2-yl]methyl]acetamide
SMILESCOCCn1c(SCC(=O)c2ccc(CNC(C)=O)o2)nc2ccccc2c1=O
InChIInChI=1S/C20H21N3O5S/c1-13(24)21-11-14-7-8-18(28-14)17(25)12-29-20-22-16-6-4-3-5-15(16)19(26)23(20)9-10-27-2/h3-8H,9-12H2,1-2H3,(H,21,24)
InChIKeyXKWXRHXCBMAOCQ-UHFFFAOYSA-N
XLogP2.25
TPSA103.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]furan-2-yl]methyl]acetamide?
The IUPAC name of N-[[5-[2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]furan-2-yl]methyl]acetamide (CID 2567018) is N-[[5-[2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]furan-2-yl]methyl]acetamide.
What is the SMILES notation for N-[[5-[2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]furan-2-yl]methyl]acetamide?
The canonical SMILES for N-[[5-[2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]furan-2-yl]methyl]acetamide is COCCn1c(SCC(=O)c2ccc(CNC(C)=O)o2)nc2ccccc2c1=O.
What is the InChIKey of N-[[5-[2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]furan-2-yl]methyl]acetamide?
The InChIKey is XKWXRHXCBMAOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5S/c1-13(24)21-11-14-7-8-18(28-14)17(25)12-29-20-22-16-6-4-3-5-15(16)19(26)23(20)9-10-27-2/h3-8H,9-12H2,1-2H3,(H,21,24).
What are the key properties of N-[[5-[2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]furan-2-yl]methyl]acetamide?
N-[[5-[2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]furan-2-yl]methyl]acetamide has a molecular weight of 415.47 g/mol, XLogP of 2.25, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]furan-2-yl]methyl]acetamide is sourced from PubChem (CID 2567018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).