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

C22H19N3O3S2 — CID 3533740

IUPACN-(3-methoxyphenyl)-2-[4-oxo-3-(thiophen-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide
SMILESCOc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2cccs2)c1
InChIInChI=1S/C22H19N3O3S2/c1-28-16-7-4-6-15(12-16)23-20(26)14-30-22-24-19-10-3-2-9-18(19)21(27)25(22)13-17-8-5-11-29-17/h2-12H,13-14H2,1H3,(H,23,26)
InChIKeyVCRPSZGXVPHCAU-UHFFFAOYSA-N
MW437.55 g/mol
LogP4.25
Rot. Bonds7

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

N-(3-methoxyphenyl)-2-[4-oxo-3-(thiophen-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide (PubChem CID 3533740) has the molecular formula C22H19N3O3S2 and a molecular weight of 437.55 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-2-[4-oxo-3-(thiophen-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-2-[4-oxo-3-(thiophen-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide
PubChem CID3533740
Molecular FormulaC22H19N3O3S2
Molecular Weight437.55 g/mol
Exact Mass437.09
IUPAC NameN-(3-methoxyphenyl)-2-[4-oxo-3-(thiophen-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide
SMILESCOc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2cccs2)c1
InChIInChI=1S/C22H19N3O3S2/c1-28-16-7-4-6-15(12-16)23-20(26)14-30-22-24-19-10-3-2-9-18(19)21(27)25(22)13-17-8-5-11-29-17/h2-12H,13-14H2,1H3,(H,23,26)
InChIKeyVCRPSZGXVPHCAU-UHFFFAOYSA-N
XLogP4.25
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.55
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-2-[4-oxo-3-(thiophen-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-(3-methoxyphenyl)-2-[4-oxo-3-(thiophen-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide (CID 3533740) is N-(3-methoxyphenyl)-2-[4-oxo-3-(thiophen-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(3-methoxyphenyl)-2-[4-oxo-3-(thiophen-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(3-methoxyphenyl)-2-[4-oxo-3-(thiophen-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide is COc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2cccs2)c1.
What is the InChIKey of N-(3-methoxyphenyl)-2-[4-oxo-3-(thiophen-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide?
The InChIKey is VCRPSZGXVPHCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3S2/c1-28-16-7-4-6-15(12-16)23-20(26)14-30-22-24-19-10-3-2-9-18(19)21(27)25(22)13-17-8-5-11-29-17/h2-12H,13-14H2,1H3,(H,23,26).
What are the key properties of N-(3-methoxyphenyl)-2-[4-oxo-3-(thiophen-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide?
N-(3-methoxyphenyl)-2-[4-oxo-3-(thiophen-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide has a molecular weight of 437.55 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-2-[4-oxo-3-(thiophen-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 3533740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).