methyl 2-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-4-oxoquinazoline-7-carboxylate

C23H25N3O5S — CID 4103735

IUPACmethyl 2-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-4-oxoquinazoline-7-carboxylate
SMILESCOCCn1c(SCC(=O)N(C)Cc2ccccc2)nc2cc(C(=O)OC)ccc2c1=O
InChIInChI=1S/C23H25N3O5S/c1-25(14-16-7-5-4-6-8-16)20(27)15-32-23-24-19-13-17(22(29)31-3)9-10-18(19)21(28)26(23)11-12-30-2/h4-10,13H,11-12,14-15H2,1-3H3
InChIKeyWJJZWDJNLCLXRZ-UHFFFAOYSA-N
MW455.54 g/mol
LogP2.58
Rot. Bonds9

About methyl 2-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-4-oxoquinazoline-7-carboxylate

methyl 2-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-4-oxoquinazoline-7-carboxylate (PubChem CID 4103735) has the molecular formula C23H25N3O5S and a molecular weight of 455.54 g/mol. Its IUPAC name is methyl 2-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-4-oxoquinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-4-oxoquinazoline-7-carboxylate
PubChem CID4103735
Molecular FormulaC23H25N3O5S
Molecular Weight455.54 g/mol
Exact Mass455.15
IUPAC Namemethyl 2-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-4-oxoquinazoline-7-carboxylate
SMILESCOCCn1c(SCC(=O)N(C)Cc2ccccc2)nc2cc(C(=O)OC)ccc2c1=O
InChIInChI=1S/C23H25N3O5S/c1-25(14-16-7-5-4-6-8-16)20(27)15-32-23-24-19-13-17(22(29)31-3)9-10-18(19)21(28)26(23)11-12-30-2/h4-10,13H,11-12,14-15H2,1-3H3
InChIKeyWJJZWDJNLCLXRZ-UHFFFAOYSA-N
XLogP2.58
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-4-oxoquinazoline-7-carboxylate with MolForge

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Related Compounds

methyl 2-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-3-(3-methoxypropyl)-4-oxoquinazoline-7-carboxylate
CID 55320861
2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
CID 16577422
methyl 4-oxo-2-(2-oxopropylsulfanyl)-3-(2-phenylethyl)quinazoline-7-carboxylate
CID 7469138
N-benzyl-N-tert-butyl-2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2611072
methyl 2-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxylate
CID 47004184
N-benzyl-2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2611271
N-benzyl-2-[3-[2-[di(propan-2-yl)amino]ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
CID 4819039
methyl 2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxylate
CID 55312351
methyl 2-(4-cyanobutylsulfanyl)-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxylate
CID 112778275
N-benzyl-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
CID 2521772
methyl 2-[2-(diethylamino)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate
CID 7957588
methyl 2-[(2R)-1-amino-1-oxopropan-2-yl]sulfanyl-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxylate
CID 2575199

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-4-oxoquinazoline-7-carboxylate?
The IUPAC name of methyl 2-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-4-oxoquinazoline-7-carboxylate (CID 4103735) is methyl 2-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-4-oxoquinazoline-7-carboxylate.
What is the SMILES notation for methyl 2-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-4-oxoquinazoline-7-carboxylate?
The canonical SMILES for methyl 2-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-4-oxoquinazoline-7-carboxylate is COCCn1c(SCC(=O)N(C)Cc2ccccc2)nc2cc(C(=O)OC)ccc2c1=O.
What is the InChIKey of methyl 2-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-4-oxoquinazoline-7-carboxylate?
The InChIKey is WJJZWDJNLCLXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5S/c1-25(14-16-7-5-4-6-8-16)20(27)15-32-23-24-19-13-17(22(29)31-3)9-10-18(19)21(28)26(23)11-12-30-2/h4-10,13H,11-12,14-15H2,1-3H3.
What are the key properties of methyl 2-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-4-oxoquinazoline-7-carboxylate?
methyl 2-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-4-oxoquinazoline-7-carboxylate has a molecular weight of 455.54 g/mol, XLogP of 2.58, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-4-oxoquinazoline-7-carboxylate is sourced from PubChem (CID 4103735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).