(6-chloro-4-oxo-3H-quinazolin-2-yl)methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate

C18H14ClN3O4S — CID 135723676

IUPAC(6-chloro-4-oxo-3H-quinazolin-2-yl)methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate
SMILESNC(=O)CSc1ccccc1C(=O)OCc1nc2ccc(Cl)cc2c(=O)[nH]1
InChIInChI=1S/C18H14ClN3O4S/c19-10-5-6-13-12(7-10)17(24)22-16(21-13)8-26-18(25)11-3-1-2-4-14(11)27-9-15(20)23/h1-7H,8-9H2,(H2,20,23)(H,21,22,24)
InChIKeyRSOWOMAQVAWFCC-UHFFFAOYSA-N
MW403.85 g/mol
LogP2.51
Rot. Bonds6

About (6-chloro-4-oxo-3H-quinazolin-2-yl)methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate

(6-chloro-4-oxo-3H-quinazolin-2-yl)methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate (PubChem CID 135723676) has the molecular formula C18H14ClN3O4S and a molecular weight of 403.85 g/mol. Its IUPAC name is (6-chloro-4-oxo-3H-quinazolin-2-yl)methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate.

Molecular Properties

Compound Name(6-chloro-4-oxo-3H-quinazolin-2-yl)methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate
PubChem CID135723676
Molecular FormulaC18H14ClN3O4S
Molecular Weight403.85 g/mol
Exact Mass403.04
IUPAC Name(6-chloro-4-oxo-3H-quinazolin-2-yl)methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate
SMILESNC(=O)CSc1ccccc1C(=O)OCc1nc2ccc(Cl)cc2c(=O)[nH]1
InChIInChI=1S/C18H14ClN3O4S/c19-10-5-6-13-12(7-10)17(24)22-16(21-13)8-26-18(25)11-3-1-2-4-14(11)27-9-15(20)23/h1-7H,8-9H2,(H2,20,23)(H,21,22,24)
InChIKeyRSOWOMAQVAWFCC-UHFFFAOYSA-N
XLogP2.51
TPSA115.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.85
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(6-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-pyrrol-1-ylbenzoate
CID 135815737
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-hydroxynaphthalene-2-carboxylate
CID 135850152
(4-oxo-3H-quinazolin-2-yl)methyl 4-chlorobenzoate
CID 135734942
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 1-hydroxynaphthalene-2-carboxylate
CID 135737744
(4-oxo-3H-quinazolin-2-yl)methyl 2,3-dimethylbenzoate
CID 135473691
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
CID 135729921
(4-oxo-3H-quinazolin-2-yl)methyl 3-fluorobenzoate
CID 135734891
6-chloro-2-[(2,5-difluorophenyl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135713984
(4-oxo-3H-quinazolin-2-yl)methyl 2-ethoxybenzoate
CID 135734893
[2-(3,4-dichlorophenyl)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 9478342
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 9478384
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxylate
CID 135729945

Frequently Asked Questions

What is the IUPAC name of (6-chloro-4-oxo-3H-quinazolin-2-yl)methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate?
The IUPAC name of (6-chloro-4-oxo-3H-quinazolin-2-yl)methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate (CID 135723676) is (6-chloro-4-oxo-3H-quinazolin-2-yl)methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate.
What is the SMILES notation for (6-chloro-4-oxo-3H-quinazolin-2-yl)methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate?
The canonical SMILES for (6-chloro-4-oxo-3H-quinazolin-2-yl)methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate is NC(=O)CSc1ccccc1C(=O)OCc1nc2ccc(Cl)cc2c(=O)[nH]1.
What is the InChIKey of (6-chloro-4-oxo-3H-quinazolin-2-yl)methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate?
The InChIKey is RSOWOMAQVAWFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O4S/c19-10-5-6-13-12(7-10)17(24)22-16(21-13)8-26-18(25)11-3-1-2-4-14(11)27-9-15(20)23/h1-7H,8-9H2,(H2,20,23)(H,21,22,24).
What are the key properties of (6-chloro-4-oxo-3H-quinazolin-2-yl)methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate?
(6-chloro-4-oxo-3H-quinazolin-2-yl)methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate has a molecular weight of 403.85 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-4-oxo-3H-quinazolin-2-yl)methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate is sourced from PubChem (CID 135723676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).