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

C22H19N3O2S2 — CID 4064737

IUPACN-(4-methylphenyl)-2-[4-oxo-3-(thiophen-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide
SMILESCc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2cccs2)cc1
InChIInChI=1S/C22H19N3O2S2/c1-15-8-10-16(11-9-15)23-20(26)14-29-22-24-19-7-3-2-6-18(19)21(27)25(22)13-17-5-4-12-28-17/h2-12H,13-14H2,1H3,(H,23,26)
InChIKeyPKALNAWCDHCVOB-UHFFFAOYSA-N
MW421.55 g/mol
LogP4.55
Rot. Bonds6

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

N-(4-methylphenyl)-2-[4-oxo-3-(thiophen-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide (PubChem CID 4064737) has the molecular formula C22H19N3O2S2 and a molecular weight of 421.55 g/mol. Its IUPAC name is N-(4-methylphenyl)-2-[4-oxo-3-(thiophen-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-2-[4-oxo-3-(thiophen-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide
PubChem CID4064737
Molecular FormulaC22H19N3O2S2
Molecular Weight421.55 g/mol
Exact Mass421.09
IUPAC NameN-(4-methylphenyl)-2-[4-oxo-3-(thiophen-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide
SMILESCc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2cccs2)cc1
InChIInChI=1S/C22H19N3O2S2/c1-15-8-10-16(11-9-15)23-20(26)14-29-22-24-19-7-3-2-6-18(19)21(27)25(22)13-17-5-4-12-28-17/h2-12H,13-14H2,1H3,(H,23,26)
InChIKeyPKALNAWCDHCVOB-UHFFFAOYSA-N
XLogP4.55
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-(thiophen-2-ylmethyl)cyclopropanecarboxamide
CID 135429093
N-[4-(4-oxo-3,4-dihydroquinazolin-2-yl)phenyl]thiophene-2-carboxamide
CID 135414635
N-[(4-Oxo-3,4-Dihydroquinazolin-2-Yl)methyl]-3-Phenyl-N-(Thiophen-2-Ylmethyl)propanamide
CID 135478170
N-[5-(4-Methylpiperazine-1-Carbonyl)[1,1'-Biphenyl]-2-Yl]-4-Oxo-3,4-Dihydrothieno[3,2-D]pyrimidine-7-Carboxamide
CID 135567179
N-[2-(phenylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 715970
N-[2-(piperidine-1-carbonyl)phenyl]thiophene-2-carboxamide
CID 827614
2-[(3-methyl-4-oxo-2-quinazolinyl)thio]-N-phenylacetamide
CID 855776
7-methyl-3-(4-methylphenyl)-2-(prop-2-en-1-ylsulfanyl)-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one
CID 1902590
7-methyl-3-(4-methylphenyl)-2-[(2-methylprop-2-en-1-yl)sulfanyl]-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one
CID 1902858
2-(ethylsulfanyl)-7-methyl-3-(4-methylphenyl)-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one
CID 1903900
N-methyl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-phenylacetamide
CID 2102984
3-[(phenylsulfanyl)methyl]-2,3-dihydro-5H-[1,3]thiazolo[2,3-b]quinazolin-5-one
CID 2767705

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-2-[4-oxo-3-(thiophen-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-(4-methylphenyl)-2-[4-oxo-3-(thiophen-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide (CID 4064737) is N-(4-methylphenyl)-2-[4-oxo-3-(thiophen-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(4-methylphenyl)-2-[4-oxo-3-(thiophen-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(4-methylphenyl)-2-[4-oxo-3-(thiophen-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide is Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2cccs2)cc1.
What is the InChIKey of N-(4-methylphenyl)-2-[4-oxo-3-(thiophen-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide?
The InChIKey is PKALNAWCDHCVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2S2/c1-15-8-10-16(11-9-15)23-20(26)14-29-22-24-19-7-3-2-6-18(19)21(27)25(22)13-17-5-4-12-28-17/h2-12H,13-14H2,1H3,(H,23,26).
What are the key properties of N-(4-methylphenyl)-2-[4-oxo-3-(thiophen-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide?
N-(4-methylphenyl)-2-[4-oxo-3-(thiophen-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide has a molecular weight of 421.55 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-2-[4-oxo-3-(thiophen-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 4064737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).