3-(4-methylphenyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-1-(thiophen-2-ylmethyl)urea

C22H20N4O2S — CID 135417684

IUPAC3-(4-methylphenyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-1-(thiophen-2-ylmethyl)urea
SMILESCc1ccc(NC(=O)N(Cc2nc3ccccc3c(=O)[nH]2)Cc2cccs2)cc1
InChIInChI=1S/C22H20N4O2S/c1-15-8-10-16(11-9-15)23-22(28)26(13-17-5-4-12-29-17)14-20-24-19-7-3-2-6-18(19)21(27)25-20/h2-12H,13-14H2,1H3,(H,23,28)(H,24,25,27)
InChIKeyRANTUWZRGBGZGO-UHFFFAOYSA-N
MW404.50 g/mol
LogP4.53
Rot. Bonds5

About 3-(4-methylphenyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-1-(thiophen-2-ylmethyl)urea

3-(4-methylphenyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-1-(thiophen-2-ylmethyl)urea (PubChem CID 135417684) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is 3-(4-methylphenyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-1-(thiophen-2-ylmethyl)urea.

Molecular Properties

Compound Name3-(4-methylphenyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-1-(thiophen-2-ylmethyl)urea
PubChem CID135417684
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC Name3-(4-methylphenyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-1-(thiophen-2-ylmethyl)urea
SMILESCc1ccc(NC(=O)N(Cc2nc3ccccc3c(=O)[nH]2)Cc2cccs2)cc1
InChIInChI=1S/C22H20N4O2S/c1-15-8-10-16(11-9-15)23-22(28)26(13-17-5-4-12-29-17)14-20-24-19-7-3-2-6-18(19)21(27)25-20/h2-12H,13-14H2,1H3,(H,23,28)(H,24,25,27)
InChIKeyRANTUWZRGBGZGO-UHFFFAOYSA-N
XLogP4.53
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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
2-[[2-(3-Methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxamide
CID 5239489
2-[(3,6-dimethyl-4-oxo-2-thieno[2,3-d]pyrimidinyl)thio]-N-(4-methylphenyl)acetamide
CID 6491564
N-[2-(4-methylpiperazine-1-carbonyl)phenyl]thiophene-2-carboxamide
CID 724147
N-[(2-oxo-1H-quinolin-3-yl)methyl]-N-phenylthiophene-2-carboxamide
CID 1398111
N-(4-methylphenyl)-N-[(2-oxo-1H-quinolin-3-yl)methyl]thiophene-2-carboxamide
CID 1399377
N-(2-aminophenyl)-4-((4-oxothieno[3,2-d]pyrimidin-3(4H)-yl)methyl)benzamide
CID 10177542
4''-Amino-5''-fluorospiro[hexahydropyridine-4,2''-(1'',2''-dihydroquinazoline)]-1-yl-3-thienylmethanone
CID 11013353
4-[(4-methyl-3-oxoquinoxalin-2-yl)amino]-N-(thiophen-2-ylmethyl)benzamide
CID 11292222

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-1-(thiophen-2-ylmethyl)urea?
The IUPAC name of 3-(4-methylphenyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-1-(thiophen-2-ylmethyl)urea (CID 135417684) is 3-(4-methylphenyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-1-(thiophen-2-ylmethyl)urea.
What is the SMILES notation for 3-(4-methylphenyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-1-(thiophen-2-ylmethyl)urea?
The canonical SMILES for 3-(4-methylphenyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-1-(thiophen-2-ylmethyl)urea is Cc1ccc(NC(=O)N(Cc2nc3ccccc3c(=O)[nH]2)Cc2cccs2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-1-(thiophen-2-ylmethyl)urea?
The InChIKey is RANTUWZRGBGZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S/c1-15-8-10-16(11-9-15)23-22(28)26(13-17-5-4-12-29-17)14-20-24-19-7-3-2-6-18(19)21(27)25-20/h2-12H,13-14H2,1H3,(H,23,28)(H,24,25,27).
What are the key properties of 3-(4-methylphenyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-1-(thiophen-2-ylmethyl)urea?
3-(4-methylphenyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-1-(thiophen-2-ylmethyl)urea has a molecular weight of 404.50 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-1-(thiophen-2-ylmethyl)urea is sourced from PubChem (CID 135417684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).