(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 4,5-dibromothiophene-2-carboxylate

C14H7Br2ClN2O3S — CID 135738012

IUPAC(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 4,5-dibromothiophene-2-carboxylate
SMILESO=C(OCc1nc2cc(Cl)ccc2c(=O)[nH]1)c1cc(Br)c(Br)s1
InChIInChI=1S/C14H7Br2ClN2O3S/c15-8-4-10(23-12(8)16)14(21)22-5-11-18-9-3-6(17)1-2-7(9)13(20)19-11/h1-4H,5H2,(H,18,19,20)
InChIKeyOZKJOPKHSPHQEQ-UHFFFAOYSA-N
MW478.55 g/mol
LogP4.52
Rot. Bonds3

About (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 4,5-dibromothiophene-2-carboxylate

(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 4,5-dibromothiophene-2-carboxylate (PubChem CID 135738012) has the molecular formula C14H7Br2ClN2O3S and a molecular weight of 478.55 g/mol. Its IUPAC name is (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 4,5-dibromothiophene-2-carboxylate.

Molecular Properties

Compound Name(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 4,5-dibromothiophene-2-carboxylate
PubChem CID135738012
Molecular FormulaC14H7Br2ClN2O3S
Molecular Weight478.55 g/mol
Exact Mass475.82
IUPAC Name(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 4,5-dibromothiophene-2-carboxylate
SMILESO=C(OCc1nc2cc(Cl)ccc2c(=O)[nH]1)c1cc(Br)c(Br)s1
InChIInChI=1S/C14H7Br2ClN2O3S/c15-8-4-10(23-12(8)16)14(21)22-5-11-18-9-3-6(17)1-2-7(9)13(20)19-11/h1-4H,5H2,(H,18,19,20)
InChIKeyOZKJOPKHSPHQEQ-UHFFFAOYSA-N
XLogP4.52
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 5-morpholin-4-yl-4-phenylthiophene-2-carboxylate
CID 135738051
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-hydroxynaphthalene-2-carboxylate
CID 135850152
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 1-hydroxynaphthalene-2-carboxylate
CID 135737744
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 2-[(4-chlorobenzoyl)amino]acetate
CID 135729976
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 135729992
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate
CID 135850080
methyl 2-[(2,5-dichlorophenoxy)methyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135836476
(4-oxo-3H-quinazolin-2-yl)methyl 4-chlorobenzoate
CID 135734942
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 4-(1,3-benzothiazol-2-yl)butanoate
CID 135729983
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carboxylate
CID 135858524
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 135738036
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 4-(benzylamino)-3-nitrobenzoate
CID 135730046

Frequently Asked Questions

What is the IUPAC name of (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 4,5-dibromothiophene-2-carboxylate?
The IUPAC name of (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 4,5-dibromothiophene-2-carboxylate (CID 135738012) is (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 4,5-dibromothiophene-2-carboxylate.
What is the SMILES notation for (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 4,5-dibromothiophene-2-carboxylate?
The canonical SMILES for (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 4,5-dibromothiophene-2-carboxylate is O=C(OCc1nc2cc(Cl)ccc2c(=O)[nH]1)c1cc(Br)c(Br)s1.
What is the InChIKey of (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 4,5-dibromothiophene-2-carboxylate?
The InChIKey is OZKJOPKHSPHQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7Br2ClN2O3S/c15-8-4-10(23-12(8)16)14(21)22-5-11-18-9-3-6(17)1-2-7(9)13(20)19-11/h1-4H,5H2,(H,18,19,20).
What are the key properties of (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 4,5-dibromothiophene-2-carboxylate?
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 4,5-dibromothiophene-2-carboxylate has a molecular weight of 478.55 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 4,5-dibromothiophene-2-carboxylate is sourced from PubChem (CID 135738012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).