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

C22H20N4O3S — CID 135429181

IUPAC3-(2-methoxyphenyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-1-(thiophen-2-ylmethyl)urea
SMILESCOc1ccccc1NC(=O)N(Cc1nc2ccccc2c(=O)[nH]1)Cc1cccs1
InChIInChI=1S/C22H20N4O3S/c1-29-19-11-5-4-10-18(19)24-22(28)26(13-15-7-6-12-30-15)14-20-23-17-9-3-2-8-16(17)21(27)25-20/h2-12H,13-14H2,1H3,(H,24,28)(H,23,25,27)
InChIKeyXHAWJVRZOCPDKR-UHFFFAOYSA-N
MW420.49 g/mol
LogP4.23
Rot. Bonds6

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

3-(2-methoxyphenyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-1-(thiophen-2-ylmethyl)urea (PubChem CID 135429181) has the molecular formula C22H20N4O3S and a molecular weight of 420.49 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-1-(thiophen-2-ylmethyl)urea.

Molecular Properties

Compound Name3-(2-methoxyphenyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-1-(thiophen-2-ylmethyl)urea
PubChem CID135429181
Molecular FormulaC22H20N4O3S
Molecular Weight420.49 g/mol
Exact Mass420.13
IUPAC Name3-(2-methoxyphenyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-1-(thiophen-2-ylmethyl)urea
SMILESCOc1ccccc1NC(=O)N(Cc1nc2ccccc2c(=O)[nH]1)Cc1cccs1
InChIInChI=1S/C22H20N4O3S/c1-29-19-11-5-4-10-18(19)24-22(28)26(13-15-7-6-12-30-15)14-20-23-17-9-3-2-8-16(17)21(27)25-20/h2-12H,13-14H2,1H3,(H,24,28)(H,23,25,27)
InChIKeyXHAWJVRZOCPDKR-UHFFFAOYSA-N
XLogP4.23
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyphenyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]urea
CID 135429180
N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-(thiophen-2-ylmethyl)butanamide
CID 135429075
N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-(thiophen-2-ylmethyl)cyclopropanecarboxamide
CID 135429093
3-(3-chloro-2-methoxyphenyl)-1-ethyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]urea
CID 136873354
N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-4-thiophen-2-ylbutanamide
CID 135665197
1-ethyl-3-[2-(3-methylphenoxy)phenyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]urea
CID 136929508
methyl 3-[[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]carbamoyl]amino]thiophene-2-carboxylate
CID 135909876
N-benzyl-2-methoxy-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135738056
N-benzyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-4-thiophen-2-ylbutanamide
CID 135767267
N-(2-methoxyphenyl)-4-oxo-3H-quinazoline-2-carboxamide
CID 137108213
1-[(4-fluorophenyl)methyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-phenylurea
CID 135429162
N-(2-methoxyethyl)-2-(2-methoxyphenyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
CID 135665194

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-1-(thiophen-2-ylmethyl)urea?
The IUPAC name of 3-(2-methoxyphenyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-1-(thiophen-2-ylmethyl)urea (CID 135429181) is 3-(2-methoxyphenyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-1-(thiophen-2-ylmethyl)urea.
What is the SMILES notation for 3-(2-methoxyphenyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-1-(thiophen-2-ylmethyl)urea?
The canonical SMILES for 3-(2-methoxyphenyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-1-(thiophen-2-ylmethyl)urea is COc1ccccc1NC(=O)N(Cc1nc2ccccc2c(=O)[nH]1)Cc1cccs1.
What is the InChIKey of 3-(2-methoxyphenyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-1-(thiophen-2-ylmethyl)urea?
The InChIKey is XHAWJVRZOCPDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3S/c1-29-19-11-5-4-10-18(19)24-22(28)26(13-15-7-6-12-30-15)14-20-23-17-9-3-2-8-16(17)21(27)25-20/h2-12H,13-14H2,1H3,(H,24,28)(H,23,25,27).
What are the key properties of 3-(2-methoxyphenyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-1-(thiophen-2-ylmethyl)urea?
3-(2-methoxyphenyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-1-(thiophen-2-ylmethyl)urea has a molecular weight of 420.49 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-1-(thiophen-2-ylmethyl)urea is sourced from PubChem (CID 135429181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).