N-(4-ethoxyphenyl)-2-[4-oxo-3-(thiophen-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide

C23H21N3O3S2 — CID 4304387

IUPACN-(4-ethoxyphenyl)-2-[4-oxo-3-(thiophen-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide
SMILESCCOc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2cccs2)cc1
InChIInChI=1S/C23H21N3O3S2/c1-2-29-17-11-9-16(10-12-17)24-21(27)15-31-23-25-20-8-4-3-7-19(20)22(28)26(23)14-18-6-5-13-30-18/h3-13H,2,14-15H2,1H3,(H,24,27)
InChIKeySIFVFFOQUAOJCO-UHFFFAOYSA-N
MW451.57 g/mol
LogP4.64
Rot. Bonds8

About N-(4-ethoxyphenyl)-2-[4-oxo-3-(thiophen-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide

N-(4-ethoxyphenyl)-2-[4-oxo-3-(thiophen-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide (PubChem CID 4304387) has the molecular formula C23H21N3O3S2 and a molecular weight of 451.57 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-[4-oxo-3-(thiophen-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-2-[4-oxo-3-(thiophen-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide
PubChem CID4304387
Molecular FormulaC23H21N3O3S2
Molecular Weight451.57 g/mol
Exact Mass451.10
IUPAC NameN-(4-ethoxyphenyl)-2-[4-oxo-3-(thiophen-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide
SMILESCCOc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2cccs2)cc1
InChIInChI=1S/C23H21N3O3S2/c1-2-29-17-11-9-16(10-12-17)24-21(27)15-31-23-25-20-8-4-3-7-19(20)22(28)26(23)14-18-6-5-13-30-18/h3-13H,2,14-15H2,1H3,(H,24,27)
InChIKeySIFVFFOQUAOJCO-UHFFFAOYSA-N
XLogP4.64
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-2-[4-oxo-3-(thiophen-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-(4-ethoxyphenyl)-2-[4-oxo-3-(thiophen-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide (CID 4304387) is N-(4-ethoxyphenyl)-2-[4-oxo-3-(thiophen-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-2-[4-oxo-3-(thiophen-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(4-ethoxyphenyl)-2-[4-oxo-3-(thiophen-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide is CCOc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2cccs2)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-2-[4-oxo-3-(thiophen-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide?
The InChIKey is SIFVFFOQUAOJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3S2/c1-2-29-17-11-9-16(10-12-17)24-21(27)15-31-23-25-20-8-4-3-7-19(20)22(28)26(23)14-18-6-5-13-30-18/h3-13H,2,14-15H2,1H3,(H,24,27).
What are the key properties of N-(4-ethoxyphenyl)-2-[4-oxo-3-(thiophen-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide?
N-(4-ethoxyphenyl)-2-[4-oxo-3-(thiophen-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide has a molecular weight of 451.57 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-2-[4-oxo-3-(thiophen-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 4304387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).